REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2boy_1_D DATA FIRST_RESID 2 DATA SEQUENCE STDRTGNIVG KMIAAINAVI KDEKVSYSEY KASTGWLISV GEKNEWPLFL DATA SEQUENCE DVFFEHAIES VAAESNRGSQ SSIQGPYFIP GAPELSIPYT MPMRDDESGD DATA SEQUENCE TLIFRGEVVD QEGAPLADVL LDMWQADAAG EYSFINPTLP DYLFRGKIRT DATA SEQUENCE DENGRFTLRT IVPAPYEIPK NGPTGALLAA AGWHAWRPAH LHWIIAKEGY DATA SEQUENCE ESLTTQLYFE NGQWTGSDVA NAVKPELLLS LDKIEAXXGP HFETSYKFTL DATA SEQUENCE GKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.195 58.200 -0.009 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 T N 0.199 114.747 114.554 -0.010 0.000 2.833 3 T HA -0.054 4.297 4.350 0.001 0.000 0.269 3 T C 1.479 176.173 174.700 -0.010 0.000 1.054 3 T CA 2.160 64.254 62.100 -0.010 0.000 1.135 3 T CB -1.056 67.807 68.868 -0.009 0.000 0.869 3 T HN 0.513 nan 8.240 nan 0.000 0.466 4 D N 0.975 121.371 120.400 -0.008 0.000 2.097 4 D HA -0.153 4.488 4.640 0.001 0.000 0.195 4 D C 2.394 178.689 176.300 -0.008 0.000 0.989 4 D CA 1.139 55.135 54.000 -0.007 0.000 0.827 4 D CB -0.157 40.640 40.800 -0.006 0.000 0.966 4 D HN 0.484 nan 8.370 nan 0.000 0.456 5 R N -0.012 120.483 120.500 -0.009 0.000 2.066 5 R HA -0.094 4.247 4.340 0.001 0.000 0.232 5 R C 2.245 178.538 176.300 -0.013 0.000 1.131 5 R CA 1.724 57.819 56.100 -0.010 0.000 0.955 5 R CB -0.330 29.965 30.300 -0.010 0.000 0.851 5 R HN 0.042 nan 8.270 nan 0.000 0.432 6 T N -0.148 114.397 114.554 -0.015 0.000 2.708 6 T HA -0.099 4.252 4.350 0.001 0.000 0.266 6 T C 1.724 176.414 174.700 -0.018 0.000 1.037 6 T CA 1.473 63.562 62.100 -0.019 0.000 1.146 6 T CB -0.656 68.200 68.868 -0.020 0.000 0.865 6 T HN 0.607 nan 8.240 nan 0.000 0.435 7 G N 2.023 110.815 108.800 -0.014 0.000 2.442 7 G HA2 -0.285 3.676 3.960 0.001 0.000 0.219 7 G HA3 -0.285 3.676 3.960 0.001 0.000 0.219 7 G C 1.690 176.584 174.900 -0.010 0.000 1.141 7 G CA 0.799 45.892 45.100 -0.012 0.000 0.763 7 G HN 0.383 nan 8.290 nan 0.000 0.554 8 N N 0.597 119.292 118.700 -0.009 0.000 2.084 8 N HA -0.036 4.705 4.740 0.001 0.000 0.190 8 N C 2.285 177.790 175.510 -0.009 0.000 1.030 8 N CA 0.949 53.994 53.050 -0.007 0.000 0.849 8 N CB -0.269 38.215 38.487 -0.006 0.000 1.012 8 N HN 0.370 nan 8.380 nan 0.000 0.423 9 I N 0.313 120.876 120.570 -0.013 0.000 2.163 9 I HA -0.186 3.985 4.170 0.001 0.000 0.240 9 I C 2.130 178.236 176.117 -0.019 0.000 1.081 9 I CA 0.735 62.026 61.300 -0.016 0.000 1.353 9 I CB -0.309 37.678 38.000 -0.022 0.000 1.054 9 I HN -0.107 nan 8.210 nan 0.000 0.407 10 V N 1.146 121.047 119.914 -0.022 0.000 2.343 10 V HA -0.197 3.923 4.120 0.001 0.000 0.247 10 V C 2.638 178.724 176.094 -0.013 0.000 1.051 10 V CA 2.108 64.394 62.300 -0.023 0.000 1.036 10 V CB -1.575 30.232 31.823 -0.026 0.000 0.654 10 V HN 0.584 nan 8.190 nan 0.000 0.451 11 G N 0.053 108.847 108.800 -0.010 0.000 2.529 11 G HA2 -0.324 3.637 3.960 0.001 0.000 0.219 11 G HA3 -0.324 3.637 3.960 0.001 0.000 0.219 11 G C 1.661 176.560 174.900 -0.002 0.000 1.177 11 G CA 1.274 46.371 45.100 -0.005 0.000 0.773 11 G HN 0.481 nan 8.290 nan 0.000 0.573 12 K N -0.482 119.916 120.400 -0.002 0.000 2.097 12 K HA 0.048 4.368 4.320 0.001 0.000 0.206 12 K C 2.733 179.336 176.600 0.006 0.000 1.049 12 K CA 1.240 57.528 56.287 0.002 0.000 0.933 12 K CB -0.215 32.286 32.500 0.002 0.000 0.717 12 K HN 0.322 nan 8.250 nan 0.000 0.442 13 M N 0.367 119.967 119.600 0.001 0.000 2.099 13 M HA -0.153 4.328 4.480 0.001 0.000 0.262 13 M C 2.173 178.481 176.300 0.014 0.000 1.067 13 M CA 1.577 56.880 55.300 0.005 0.000 1.124 13 M CB -0.312 32.279 32.600 -0.015 0.000 1.353 13 M HN 0.104 nan 8.290 nan 0.000 0.410 14 I N 0.172 120.747 120.570 0.009 0.000 2.163 14 I HA -0.279 3.892 4.170 0.001 0.000 0.243 14 I C 2.713 178.838 176.117 0.013 0.000 1.085 14 I CA 1.316 62.624 61.300 0.015 0.000 1.347 14 I CB -0.638 37.367 38.000 0.010 0.000 1.044 14 I HN 0.266 nan 8.210 nan 0.000 0.408 15 A N 0.686 123.512 122.820 0.009 0.000 1.940 15 A HA -0.212 4.109 4.320 0.001 0.000 0.219 15 A C 2.488 180.079 177.584 0.011 0.000 1.176 15 A CA 2.128 54.169 52.037 0.007 0.000 0.631 15 A CB -0.797 18.206 19.000 0.005 0.000 0.814 15 A HN 0.470 nan 8.150 nan 0.000 0.446 16 A N -0.553 122.277 122.820 0.018 0.000 1.970 16 A HA 0.106 4.427 4.320 0.001 0.000 0.216 16 A C 2.072 179.674 177.584 0.031 0.000 1.170 16 A CA 1.162 53.213 52.037 0.025 0.000 0.645 16 A CB -0.466 18.553 19.000 0.032 0.000 0.816 16 A HN 0.471 nan 8.150 nan 0.000 0.447 17 I N 0.211 120.803 120.570 0.036 0.000 2.202 17 I HA -0.239 3.932 4.170 0.001 0.000 0.242 17 I C 2.029 178.160 176.117 0.023 0.000 1.091 17 I CA 1.050 62.375 61.300 0.042 0.000 1.368 17 I CB -0.383 37.650 38.000 0.056 0.000 1.058 17 I HN 0.260 nan 8.210 nan 0.000 0.410 18 N N 1.116 119.822 118.700 0.011 0.000 2.223 18 N HA -0.135 4.606 4.740 0.001 0.000 0.185 18 N C 1.885 177.388 175.510 -0.012 0.000 1.016 18 N CA 1.504 54.548 53.050 -0.009 0.000 0.863 18 N CB -0.335 38.143 38.487 -0.016 0.000 0.983 18 N HN 0.368 nan 8.380 nan 0.000 0.429 19 A N 0.679 123.499 122.820 -0.001 0.000 1.908 19 A HA -0.102 4.219 4.320 0.001 0.000 0.218 19 A C 2.482 180.067 177.584 0.002 0.000 1.181 19 A CA 1.405 53.443 52.037 0.001 0.000 0.627 19 A CB -0.745 18.260 19.000 0.007 0.000 0.818 19 A HN 0.110 nan 8.150 nan 0.000 0.445 20 V N 0.208 120.128 119.914 0.010 0.000 2.343 20 V HA -0.271 3.850 4.120 0.001 0.000 0.247 20 V C 2.408 178.500 176.094 -0.002 0.000 1.051 20 V CA 1.940 64.246 62.300 0.011 0.000 1.036 20 V CB -0.763 31.076 31.823 0.026 0.000 0.654 20 V HN 0.569 nan 8.190 nan 0.000 0.451 21 I N 0.174 120.738 120.570 -0.011 0.000 2.163 21 I HA -0.312 3.859 4.170 0.001 0.000 0.243 21 I C 2.814 178.907 176.117 -0.040 0.000 1.085 21 I CA 2.182 63.462 61.300 -0.033 0.000 1.347 21 I CB -0.474 37.492 38.000 -0.057 0.000 1.044 21 I HN 0.261 nan 8.210 nan 0.000 0.408 22 K N 0.464 120.843 120.400 -0.036 0.000 2.025 22 K HA -0.242 4.079 4.320 0.001 0.000 0.207 22 K C 1.711 178.299 176.600 -0.020 0.000 1.049 22 K CA 2.147 58.414 56.287 -0.032 0.000 0.933 22 K CB -0.631 31.853 32.500 -0.028 0.000 0.714 22 K HN 0.507 nan 8.250 nan 0.000 0.438 23 D N 0.111 120.504 120.400 -0.011 0.000 2.092 23 D HA -0.143 4.498 4.640 0.001 0.000 0.193 23 D C 1.748 178.045 176.300 -0.005 0.000 0.994 23 D CA 1.677 55.675 54.000 -0.004 0.000 0.828 23 D CB 0.000 40.802 40.800 0.003 0.000 0.963 23 D HN 0.361 nan 8.370 nan 0.000 0.450 24 E N 0.197 120.393 120.200 -0.006 0.000 2.502 24 E HA -0.007 4.344 4.350 0.001 0.000 0.194 24 E C 0.080 176.672 176.600 -0.014 0.000 1.062 24 E CA 0.151 56.546 56.400 -0.007 0.000 0.867 24 E CB 0.053 29.750 29.700 -0.005 0.000 0.888 24 E HN 0.386 nan 8.360 nan 0.000 0.510 25 K N 0.300 120.687 120.400 -0.021 0.000 3.257 25 K HA -0.145 4.176 4.320 0.001 0.000 0.270 25 K C -0.432 176.149 176.600 -0.031 0.000 0.984 25 K CA 0.075 56.345 56.287 -0.028 0.000 0.739 25 K CB -1.819 30.671 32.500 -0.017 0.000 1.351 25 K HN -0.055 nan 8.250 nan 0.000 0.463 26 V N 1.841 121.730 119.914 -0.041 0.000 2.599 26 V HA -0.024 4.097 4.120 0.001 0.000 0.300 26 V C 1.210 177.270 176.094 -0.057 0.000 1.034 26 V CA 0.516 62.794 62.300 -0.038 0.000 1.115 26 V CB 1.220 33.022 31.823 -0.034 0.000 0.934 26 V HN 0.558 nan 8.190 nan 0.000 0.485 27 S N 4.049 119.739 115.700 -0.017 0.000 2.707 27 S HA 0.370 4.841 4.470 0.001 0.000 0.276 27 S C 0.639 175.264 174.600 0.041 0.000 1.179 27 S CA -0.419 57.786 58.200 0.008 0.000 0.992 27 S CB 0.606 63.835 63.200 0.048 0.000 1.030 27 S HN 0.494 nan 8.310 nan 0.000 0.554 28 Y N 0.827 121.159 120.300 0.053 0.000 2.293 28 Y HA -0.041 4.510 4.550 0.001 0.000 0.291 28 Y C 3.088 179.068 175.900 0.133 0.000 1.137 28 Y CA 1.592 59.759 58.100 0.112 0.000 1.202 28 Y CB -0.574 37.932 38.460 0.076 0.000 0.990 28 Y HN 0.843 nan 8.280 nan 0.000 0.537 29 S N -0.185 115.655 115.700 0.233 0.000 2.383 29 S HA -0.195 4.275 4.470 0.001 0.000 0.227 29 S C 1.833 176.498 174.600 0.108 0.000 1.026 29 S CA 1.618 59.904 58.200 0.143 0.000 0.981 29 S CB -0.226 63.027 63.200 0.089 0.000 0.818 29 S HN 0.579 nan 8.310 nan 0.000 0.472 30 E N -0.547 119.710 120.200 0.095 0.000 2.072 30 E HA -0.134 4.217 4.350 0.001 0.000 0.191 30 E C 1.823 178.484 176.600 0.102 0.000 0.985 30 E CA 1.399 57.835 56.400 0.060 0.000 0.801 30 E CB -0.378 29.340 29.700 0.029 0.000 0.750 30 E HN 0.790 nan 8.360 nan 0.000 0.452 31 Y N 1.959 122.263 120.300 0.007 0.000 2.128 31 Y HA -0.285 4.266 4.550 0.001 0.000 0.284 31 Y C 2.030 177.969 175.900 0.065 0.000 1.154 31 Y CA 1.642 59.751 58.100 0.015 0.000 1.149 31 Y CB 0.177 38.618 38.460 -0.032 0.000 0.976 31 Y HN -0.137 nan 8.280 nan 0.000 0.505 32 K N -0.106 120.326 120.400 0.054 0.000 2.057 32 K HA -0.157 4.163 4.320 0.001 0.000 0.206 32 K C 2.344 178.924 176.600 -0.034 0.000 1.050 32 K CA 1.017 57.285 56.287 -0.033 0.000 0.935 32 K CB -0.370 32.170 32.500 0.067 0.000 0.715 32 K HN 0.416 nan 8.250 nan 0.000 0.439 33 A N 1.197 124.020 122.820 0.006 0.000 1.902 33 A HA -0.162 4.159 4.320 0.001 0.000 0.217 33 A C 2.219 179.820 177.584 0.029 0.000 1.181 33 A CA 1.912 53.957 52.037 0.012 0.000 0.623 33 A CB -0.504 18.496 19.000 0.001 0.000 0.818 33 A HN 0.183 nan 8.150 nan 0.000 0.443 34 S N -0.501 115.200 115.700 0.001 0.000 2.368 34 S HA -0.119 4.352 4.470 0.001 0.000 0.224 34 S C 2.040 176.684 174.600 0.072 0.000 1.029 34 S CA 1.670 59.894 58.200 0.039 0.000 0.988 34 S CB -0.558 62.648 63.200 0.011 0.000 0.838 34 S HN 0.694 nan 8.310 nan 0.000 0.462 35 T N 1.762 116.269 114.554 -0.077 0.000 2.652 35 T HA -0.086 4.265 4.350 0.001 0.000 0.267 35 T C 2.097 176.786 174.700 -0.018 0.000 1.039 35 T CA 1.489 63.529 62.100 -0.100 0.000 1.153 35 T CB -0.945 67.776 68.868 -0.245 0.000 0.863 35 T HN 0.554 nan 8.240 nan 0.000 0.428 36 G N -0.394 108.402 108.800 -0.006 0.000 2.442 36 G HA2 -0.234 3.727 3.960 0.001 0.000 0.219 36 G HA3 -0.234 3.727 3.960 0.001 0.000 0.219 36 G C 1.366 176.277 174.900 0.019 0.000 1.141 36 G CA 0.749 45.851 45.100 0.004 0.000 0.763 36 G HN 0.598 nan 8.290 nan 0.000 0.554 37 W N 1.105 122.341 121.300 -0.106 0.000 2.355 37 W HA 0.024 4.685 4.660 0.002 0.000 0.309 37 W C 2.334 178.751 176.519 -0.171 0.000 1.206 37 W CA 1.204 58.465 57.345 -0.141 0.000 1.284 37 W CB -0.310 29.056 29.460 -0.157 0.000 1.145 37 W HN 0.125 nan 8.180 nan 0.000 0.502 38 L N 0.245 121.451 121.223 -0.029 0.000 2.042 38 L HA -0.259 4.081 4.340 0.001 0.000 0.210 38 L C 2.434 179.182 176.870 -0.203 0.000 1.076 38 L CA 1.547 56.276 54.840 -0.185 0.000 0.749 38 L CB -0.849 41.298 42.059 0.148 0.000 0.893 38 L HN 0.027 nan 8.230 nan 0.000 0.432 39 I N -0.416 120.088 120.570 -0.110 0.000 2.208 39 I HA -0.323 3.848 4.170 0.001 0.000 0.245 39 I C 2.772 178.779 176.117 -0.183 0.000 1.097 39 I CA 1.649 62.900 61.300 -0.082 0.000 1.363 39 I CB -0.337 37.635 38.000 -0.047 0.000 1.051 39 I HN 0.373 nan 8.210 nan 0.000 0.413 40 S N 0.246 115.765 115.700 -0.302 0.000 2.402 40 S HA -0.112 4.359 4.470 0.001 0.000 0.229 40 S C 2.003 176.315 174.600 -0.481 0.000 1.021 40 S CA 1.040 59.036 58.200 -0.340 0.000 0.974 40 S CB -0.875 62.124 63.200 -0.335 0.000 0.800 40 S HN 0.242 nan 8.310 nan 0.000 0.484 41 V N 2.312 121.747 119.914 -0.798 0.000 2.332 41 V HA -0.089 4.032 4.120 0.001 0.000 0.248 41 V C 2.906 178.611 176.094 -0.649 0.000 1.055 41 V CA 1.983 63.687 62.300 -0.992 0.000 1.038 41 V CB -1.644 29.143 31.823 -1.726 0.000 0.651 41 V HN 0.676 nan 8.190 nan 0.000 0.450 42 G N -0.852 107.756 108.800 -0.320 0.000 2.394 42 G HA2 -0.167 3.794 3.960 0.001 0.000 0.215 42 G HA3 -0.167 3.794 3.960 0.001 0.000 0.215 42 G C 1.437 176.336 174.900 -0.001 0.000 1.165 42 G CA 0.586 45.726 45.100 0.067 0.000 0.784 42 G HN 0.559 nan 8.290 nan 0.000 0.535 43 E N 0.293 120.453 120.200 -0.067 0.000 2.153 43 E HA -0.082 4.269 4.350 0.001 0.000 0.194 43 E C 1.597 178.157 176.600 -0.067 0.000 0.988 43 E CA 0.696 57.061 56.400 -0.057 0.000 0.811 43 E CB 0.065 29.721 29.700 -0.073 0.000 0.746 43 E HN 0.167 nan 8.360 nan 0.000 0.466 44 K N 0.669 120.998 120.400 -0.118 0.000 2.410 44 K HA 0.088 4.409 4.320 0.001 0.000 0.200 44 K C -0.132 176.429 176.600 -0.065 0.000 1.023 44 K CA -0.100 56.130 56.287 -0.095 0.000 1.149 44 K CB 0.222 32.647 32.500 -0.126 0.000 0.859 44 K HN 0.073 nan 8.250 nan 0.000 0.514 45 N N 1.769 120.443 118.700 -0.043 0.000 2.727 45 N HA -0.190 4.551 4.740 0.001 0.000 0.249 45 N C -0.126 175.391 175.510 0.013 0.000 1.048 45 N CA 0.687 53.748 53.050 0.018 0.000 0.714 45 N CB -1.066 37.443 38.487 0.037 0.000 0.959 45 N HN 0.475 nan 8.380 nan 0.000 0.544 46 E N -1.725 118.417 120.200 -0.097 0.000 2.465 46 E HA 0.042 4.393 4.350 0.001 0.000 0.195 46 E C 0.959 177.518 176.600 -0.067 0.000 1.028 46 E CA -0.361 55.988 56.400 -0.085 0.000 0.899 46 E CB 0.072 29.677 29.700 -0.157 0.000 1.032 46 E HN 0.455 nan 8.360 nan 0.000 0.468 47 W N 1.407 122.763 121.300 0.092 0.000 2.333 47 W HA -0.138 4.523 4.660 0.002 0.000 0.316 47 W C -0.735 175.892 176.519 0.181 0.000 1.215 47 W CA 1.089 58.530 57.345 0.160 0.000 1.278 47 W CB -1.319 28.199 29.460 0.097 0.000 1.154 47 W HN 0.202 nan 8.180 nan 0.000 0.486 48 P HA -0.206 nan 4.420 nan 0.000 0.215 48 P C 1.692 179.072 177.300 0.134 0.000 1.153 48 P CA 1.392 64.610 63.100 0.196 0.000 0.853 48 P CB -0.291 31.482 31.700 0.121 0.000 0.788 49 L N -1.270 120.024 121.223 0.119 0.000 2.005 49 L HA -0.100 4.241 4.340 0.001 0.000 0.207 49 L C 2.274 179.232 176.870 0.146 0.000 1.072 49 L CA 1.695 56.574 54.840 0.065 0.000 0.744 49 L CB -1.451 40.671 42.059 0.104 0.000 0.895 49 L HN -0.117 nan 8.230 nan 0.000 0.433 50 F N -0.440 119.585 119.950 0.124 0.000 2.102 50 F HA -0.238 4.290 4.527 0.001 0.000 0.298 50 F C 2.023 178.065 175.800 0.404 0.000 1.105 50 F CA 1.945 60.105 58.000 0.268 0.000 1.239 50 F CB -0.185 38.928 39.000 0.188 0.000 0.991 50 F HN 0.065 nan 8.300 nan 0.000 0.474 51 L N 0.130 121.444 121.223 0.153 0.000 2.027 51 L HA -0.213 4.128 4.340 0.001 0.000 0.206 51 L C 2.073 179.016 176.870 0.121 0.000 1.074 51 L CA 1.440 56.407 54.840 0.212 0.000 0.745 51 L CB -0.824 41.445 42.059 0.351 0.000 0.898 51 L HN 0.094 nan 8.230 nan 0.000 0.433 52 D N -0.510 119.928 120.400 0.062 0.000 2.178 52 D HA -0.135 4.506 4.640 0.001 0.000 0.201 52 D C 2.291 178.535 176.300 -0.093 0.000 0.980 52 D CA 0.865 54.865 54.000 -0.001 0.000 0.842 52 D CB -0.064 40.716 40.800 -0.035 0.000 0.948 52 D HN 0.066 nan 8.370 nan 0.000 0.472 53 V N -0.057 119.735 119.914 -0.204 0.000 2.307 53 V HA -0.193 3.928 4.120 0.001 0.000 0.245 53 V C 1.803 177.560 176.094 -0.562 0.000 1.045 53 V CA 1.386 63.425 62.300 -0.436 0.000 1.024 53 V CB -0.336 31.072 31.823 -0.691 0.000 0.651 53 V HN 0.101 nan 8.190 nan 0.000 0.449 54 F N -2.058 117.666 119.950 -0.377 0.000 2.656 54 F HA 0.271 4.798 4.527 0.001 0.000 0.291 54 F C 1.685 177.001 175.800 -0.807 0.000 1.122 54 F CA 0.613 58.210 58.000 -0.672 0.000 1.427 54 F CB -0.027 38.298 39.000 -1.125 0.000 1.125 54 F HN 0.086 nan 8.300 nan 0.000 0.583 55 F N -1.418 118.548 119.950 0.027 0.000 2.747 55 F HA 0.162 4.690 4.527 0.001 0.000 0.305 55 F C 2.124 177.825 175.800 -0.166 0.000 1.065 55 F CA -0.040 57.897 58.000 -0.104 0.000 1.230 55 F CB -0.289 38.677 39.000 -0.057 0.000 1.027 55 F HN -0.208 nan 8.300 nan 0.000 0.607 56 E N 1.024 121.270 120.200 0.077 0.000 2.085 56 E HA -0.306 4.045 4.350 0.001 0.000 0.194 56 E C 1.988 178.593 176.600 0.009 0.000 0.994 56 E CA 2.087 58.516 56.400 0.048 0.000 0.801 56 E CB -0.180 29.555 29.700 0.058 0.000 0.743 56 E HN 0.710 nan 8.360 nan 0.000 0.453 57 H N -0.763 118.316 119.070 0.015 0.000 2.390 57 H HA -0.068 4.489 4.556 0.001 0.000 0.298 57 H C 1.784 177.131 175.328 0.032 0.000 1.106 57 H CA 1.704 57.758 56.048 0.010 0.000 1.297 57 H CB -0.427 29.320 29.762 -0.026 0.000 1.375 57 H HN 0.192 nan 8.280 nan 0.000 0.509 58 A N 1.776 124.276 122.820 -0.533 0.000 1.897 58 A HA -0.010 4.311 4.320 0.001 0.000 0.215 58 A C 2.399 179.934 177.584 -0.082 0.000 1.181 58 A CA 1.291 53.165 52.037 -0.270 0.000 0.620 58 A CB -0.402 18.426 19.000 -0.286 0.000 0.821 58 A HN 0.403 nan 8.150 nan 0.000 0.443 59 I N 0.207 120.742 120.570 -0.058 0.000 2.163 59 I HA -0.196 3.975 4.170 0.001 0.000 0.243 59 I C 2.516 178.638 176.117 0.009 0.000 1.085 59 I CA 1.644 62.938 61.300 -0.009 0.000 1.347 59 I CB -1.148 36.855 38.000 0.006 0.000 1.044 59 I HN 0.424 nan 8.210 nan 0.000 0.408 60 E N 0.940 121.153 120.200 0.021 0.000 2.150 60 E HA -0.144 4.207 4.350 0.001 0.000 0.193 60 E C 2.251 178.879 176.600 0.047 0.000 0.985 60 E CA 1.102 57.528 56.400 0.044 0.000 0.814 60 E CB 0.189 29.929 29.700 0.066 0.000 0.752 60 E HN 0.331 nan 8.360 nan 0.000 0.466 61 S N 0.223 115.951 115.700 0.046 0.000 2.368 61 S HA -0.140 4.331 4.470 0.001 0.000 0.225 61 S C 2.076 176.698 174.600 0.036 0.000 1.030 61 S CA 1.156 59.387 58.200 0.051 0.000 0.999 61 S CB -0.326 62.912 63.200 0.063 0.000 0.844 61 S HN 0.373 nan 8.310 nan 0.000 0.459 62 V N 1.920 121.849 119.914 0.025 0.000 2.295 62 V HA -0.108 4.013 4.120 0.001 0.000 0.246 62 V C 2.254 178.362 176.094 0.023 0.000 1.049 62 V CA 1.955 64.268 62.300 0.021 0.000 1.024 62 V CB -1.186 30.645 31.823 0.013 0.000 0.648 62 V HN 0.419 nan 8.190 nan 0.000 0.447 63 A N 0.467 123.302 122.820 0.025 0.000 1.908 63 A HA -0.054 4.267 4.320 0.001 0.000 0.218 63 A C 2.524 180.129 177.584 0.034 0.000 1.181 63 A CA 2.520 54.574 52.037 0.028 0.000 0.627 63 A CB -1.266 17.752 19.000 0.029 0.000 0.818 63 A HN 1.146 nan 8.150 nan 0.000 0.445 64 A N -0.669 122.175 122.820 0.041 0.000 2.019 64 A HA -0.033 4.287 4.320 0.001 0.000 0.219 64 A C 1.871 179.480 177.584 0.040 0.000 1.164 64 A CA 1.738 53.802 52.037 0.046 0.000 0.644 64 A CB -0.625 18.407 19.000 0.054 0.000 0.805 64 A HN 0.463 nan 8.150 nan 0.000 0.449 65 E N -0.007 120.213 120.200 0.034 0.000 2.219 65 E HA -0.114 4.237 4.350 0.001 0.000 0.198 65 E C 1.724 178.340 176.600 0.027 0.000 0.998 65 E CA 1.289 57.706 56.400 0.029 0.000 0.818 65 E CB -0.401 29.314 29.700 0.024 0.000 0.741 65 E HN 0.768 nan 8.360 nan 0.000 0.477 66 S N 0.611 116.328 115.700 0.028 0.000 2.614 66 S HA 0.163 4.634 4.470 0.001 0.000 0.230 66 S C 0.226 174.846 174.600 0.033 0.000 0.952 66 S CA -0.448 57.767 58.200 0.027 0.000 0.949 66 S CB -0.141 63.072 63.200 0.022 0.000 0.786 66 S HN 0.304 nan 8.310 nan 0.000 0.478 67 N N 2.489 121.213 118.700 0.040 0.000 2.407 67 N HA 0.083 4.824 4.740 0.001 0.000 0.250 67 N C 0.854 176.393 175.510 0.047 0.000 1.236 67 N CA 0.343 53.422 53.050 0.048 0.000 0.879 67 N CB 0.367 38.888 38.487 0.056 0.000 1.088 67 N HN 0.314 nan 8.380 nan 0.000 0.450 68 R N 0.522 121.055 120.500 0.055 0.000 2.397 68 R HA 0.254 4.595 4.340 0.001 0.000 0.241 68 R C 0.964 177.306 176.300 0.071 0.000 0.914 68 R CA -0.148 55.987 56.100 0.058 0.000 1.071 68 R CB 0.638 30.973 30.300 0.057 0.000 1.116 68 R HN 0.558 nan 8.270 nan 0.000 0.524 69 G N 0.067 108.913 108.800 0.077 0.000 3.257 69 G HA2 0.264 4.225 3.960 0.001 0.000 0.205 69 G HA3 0.264 4.225 3.960 0.001 0.000 0.205 69 G C -0.395 174.554 174.900 0.082 0.000 1.234 69 G CA -0.370 44.781 45.100 0.085 0.000 0.918 69 G HN 0.141 nan 8.290 nan 0.000 0.602 70 S N -0.946 114.816 115.700 0.103 0.000 2.652 70 S HA 0.453 4.924 4.470 0.001 0.000 0.267 70 S C 0.246 174.924 174.600 0.131 0.000 1.201 70 S CA -0.305 57.958 58.200 0.105 0.000 0.996 70 S CB 1.038 64.308 63.200 0.117 0.000 1.054 70 S HN 0.658 nan 8.310 nan 0.000 0.561 71 Q N 0.961 120.843 119.800 0.138 0.000 2.364 71 Q HA 0.378 4.719 4.340 0.001 0.000 0.267 71 Q C -0.153 175.929 176.000 0.138 0.000 0.999 71 Q CA 0.191 56.069 55.803 0.124 0.000 0.886 71 Q CB 0.536 29.344 28.738 0.116 0.000 1.243 71 Q HN 0.854 nan 8.270 nan 0.000 0.415 72 S N 1.499 117.267 115.700 0.112 0.000 2.726 72 S HA 0.909 5.379 4.470 0.001 0.000 0.308 72 S C -0.496 174.165 174.600 0.102 0.000 1.115 72 S CA -0.522 57.744 58.200 0.109 0.000 0.965 72 S CB 1.975 65.231 63.200 0.093 0.000 1.145 72 S HN 0.600 nan 8.310 nan 0.000 0.532 73 S N -0.677 115.082 115.700 0.099 0.000 2.727 73 S HA 0.527 4.998 4.470 0.001 0.000 0.278 73 S C -0.789 173.870 174.600 0.099 0.000 1.186 73 S CA -0.878 57.382 58.200 0.100 0.000 0.836 73 S CB 0.410 63.673 63.200 0.105 0.000 1.186 73 S HN 1.155 nan 8.310 nan 0.000 0.499 74 I N 1.057 121.687 120.570 0.101 0.000 2.938 74 I HA 0.297 4.467 4.170 0.001 0.000 0.285 74 I C 1.249 177.453 176.117 0.146 0.000 1.182 74 I CA -0.058 61.304 61.300 0.104 0.000 1.388 74 I CB 0.418 38.473 38.000 0.092 0.000 1.390 74 I HN 0.893 nan 8.210 nan 0.000 0.600 75 Q N 3.500 123.391 119.800 0.152 0.000 2.163 75 Q HA 0.203 4.544 4.340 0.001 0.000 0.198 75 Q C 1.021 177.167 176.000 0.243 0.000 0.954 75 Q CA 0.904 56.850 55.803 0.238 0.000 0.851 75 Q CB 0.010 28.842 28.738 0.157 0.000 0.928 75 Q HN 1.119 nan 8.270 nan 0.000 0.459 76 G N 0.580 109.449 108.800 0.114 0.000 2.796 76 G HA2 -0.210 3.751 3.960 0.001 0.000 0.226 76 G HA3 -0.210 3.751 3.960 0.001 0.000 0.226 76 G C -2.257 172.594 174.900 -0.081 0.000 1.381 76 G CA -0.158 44.937 45.100 -0.008 0.000 0.867 76 G HN 0.319 nan 8.290 nan 0.000 0.552 77 P HA 0.236 nan 4.420 nan 0.000 0.267 77 P C 0.184 177.390 177.300 -0.156 0.000 1.289 77 P CA 0.695 63.639 63.100 -0.260 0.000 0.866 77 P CB 0.200 31.683 31.700 -0.362 0.000 1.309 78 Y N -1.298 118.906 120.300 -0.159 0.000 2.584 78 Y HA 0.309 4.860 4.550 0.001 0.000 0.254 78 Y C 0.720 176.350 175.900 -0.450 0.000 1.177 78 Y CA -2.372 55.540 58.100 -0.312 0.000 1.216 78 Y CB -0.899 37.189 38.460 -0.620 0.000 1.172 78 Y HN -0.160 nan 8.280 nan 0.000 0.529 79 F N 2.406 122.030 119.950 -0.543 0.000 2.518 79 F HA 0.376 4.904 4.527 0.001 0.000 0.359 79 F C -0.263 175.130 175.800 -0.677 0.000 1.118 79 F CA -0.610 56.690 58.000 -1.167 0.000 1.287 79 F CB 0.454 38.828 39.000 -1.044 0.000 1.132 79 F HN -0.185 nan 8.300 nan 0.000 0.587 80 I N 7.654 127.211 120.570 -1.688 0.000 2.478 80 I HA 0.255 4.426 4.170 0.001 0.000 0.287 80 I C -2.305 172.935 176.117 -1.461 0.000 1.042 80 I CA -2.093 58.442 61.300 -1.274 0.000 1.067 80 I CB 1.692 39.120 38.000 -0.952 0.000 1.233 80 I HN 0.428 nan 8.210 nan 0.000 0.431 81 P HA 0.231 nan 4.420 nan 0.000 0.272 81 P C 0.659 177.814 177.300 -0.243 0.000 1.230 81 P CA 0.346 63.118 63.100 -0.547 0.000 0.788 81 P CB 1.089 32.665 31.700 -0.206 0.000 0.949 82 G N -0.356 108.352 108.800 -0.152 0.000 2.141 82 G HA2 -0.118 3.843 3.960 0.001 0.000 0.242 82 G HA3 -0.118 3.843 3.960 0.001 0.000 0.242 82 G C 0.444 175.044 174.900 -0.501 0.000 0.982 82 G CA 0.063 45.067 45.100 -0.159 0.000 0.662 82 G HN 0.851 nan 8.290 nan 0.000 0.527 83 A N 1.052 123.536 122.820 -0.561 0.000 2.555 83 A HA 0.514 4.835 4.320 0.001 0.000 0.233 83 A C -0.778 176.475 177.584 -0.551 0.000 1.060 83 A CA 0.289 51.827 52.037 -0.831 0.000 0.759 83 A CB 0.061 18.902 19.000 -0.266 0.000 0.995 83 A HN 0.385 nan 8.150 nan 0.000 0.506 84 P HA 0.115 nan 4.420 nan 0.000 0.271 84 P C -0.635 176.561 177.300 -0.173 0.000 1.216 84 P CA -0.040 62.895 63.100 -0.274 0.000 0.776 84 P CB 0.420 32.005 31.700 -0.193 0.000 0.881 85 E N 2.145 122.273 120.200 -0.120 0.000 2.328 85 E HA 0.119 4.469 4.350 0.001 0.000 0.265 85 E C 0.078 176.652 176.600 -0.043 0.000 1.057 85 E CA -0.203 56.146 56.400 -0.085 0.000 0.916 85 E CB 0.072 29.745 29.700 -0.046 0.000 0.993 85 E HN 0.376 nan 8.360 nan 0.000 0.446 86 L N 2.450 123.637 121.223 -0.059 0.000 2.452 86 L HA 0.149 4.489 4.340 0.001 0.000 0.267 86 L C 0.702 177.720 176.870 0.246 0.000 1.188 86 L CA -0.280 54.594 54.840 0.057 0.000 0.821 86 L CB 0.602 42.676 42.059 0.026 0.000 1.102 86 L HN 0.524 nan 8.230 nan 0.000 0.470 87 S N 1.436 117.279 115.700 0.239 0.000 2.593 87 S HA 0.555 5.026 4.470 0.001 0.000 0.297 87 S C -0.242 174.435 174.600 0.128 0.000 1.112 87 S CA -0.993 57.326 58.200 0.199 0.000 1.043 87 S CB 1.735 64.987 63.200 0.087 0.000 1.054 87 S HN 0.304 nan 8.310 nan 0.000 0.516 88 I N 3.242 123.758 120.570 -0.088 0.000 2.618 88 I HA 0.193 4.363 4.170 0.001 0.000 0.284 88 I C -1.580 174.479 176.117 -0.096 0.000 1.146 88 I CA -1.509 59.625 61.300 -0.276 0.000 1.425 88 I CB -0.382 37.443 38.000 -0.291 0.000 1.383 88 I HN 0.622 nan 8.210 nan 0.000 0.562 89 P HA 0.184 nan 4.420 nan 0.000 0.282 89 P C -0.943 176.385 177.300 0.046 0.000 1.262 89 P CA -0.278 62.775 63.100 -0.078 0.000 0.773 89 P CB 0.211 31.905 31.700 -0.009 0.000 0.879 90 Y N 1.437 121.796 120.300 0.098 0.000 2.721 90 Y HA 0.097 4.647 4.550 0.001 0.000 0.329 90 Y C 0.945 176.903 175.900 0.098 0.000 1.211 90 Y CA 0.215 58.373 58.100 0.096 0.000 1.512 90 Y CB 0.309 38.851 38.460 0.136 0.000 1.249 90 Y HN 0.274 nan 8.280 nan 0.000 0.549 91 T N 5.272 119.964 114.554 0.230 0.000 2.937 91 T HA 0.244 4.595 4.350 0.001 0.000 0.297 91 T C -0.153 174.588 174.700 0.068 0.000 0.991 91 T CA -1.014 61.166 62.100 0.134 0.000 0.990 91 T CB 0.767 69.684 68.868 0.083 0.000 0.991 91 T HN 0.370 nan 8.240 nan 0.000 0.440 92 M N 3.399 123.030 119.600 0.051 0.000 2.252 92 M HA 0.201 4.682 4.480 0.001 0.000 0.333 92 M C -2.311 173.898 176.300 -0.153 0.000 1.111 92 M CA -2.505 52.781 55.300 -0.024 0.000 1.140 92 M CB -0.619 32.011 32.600 0.051 0.000 1.538 92 M HN 0.198 nan 8.290 nan 0.000 0.448 93 P HA 0.244 nan 4.420 nan 0.000 0.267 93 P C -0.794 176.240 177.300 -0.442 0.000 1.209 93 P CA 0.465 63.441 63.100 -0.207 0.000 0.763 93 P CB 0.448 32.086 31.700 -0.103 0.000 0.816 94 M N 2.321 121.714 119.600 -0.345 0.000 2.520 94 M HA 0.379 4.859 4.480 0.001 0.000 0.283 94 M C 0.138 176.329 176.300 -0.181 0.000 1.237 94 M CA -0.825 54.235 55.300 -0.401 0.000 0.885 94 M CB 2.934 35.330 32.600 -0.340 0.000 1.727 94 M HN 0.137 nan 8.290 nan 0.000 0.468 95 R N 0.446 120.873 120.500 -0.122 0.000 2.707 95 R HA 0.107 4.448 4.340 0.001 0.000 0.270 95 R C 0.251 176.532 176.300 -0.032 0.000 1.083 95 R CA -0.523 55.544 56.100 -0.056 0.000 1.182 95 R CB 0.440 30.725 30.300 -0.025 0.000 1.084 95 R HN 0.586 nan 8.270 nan 0.000 0.528 96 D N 1.073 121.461 120.400 -0.019 0.000 2.149 96 D HA -0.155 4.486 4.640 0.001 0.000 0.198 96 D C 0.744 177.047 176.300 0.004 0.000 0.990 96 D CA 1.531 55.526 54.000 -0.008 0.000 0.839 96 D CB -0.096 40.700 40.800 -0.006 0.000 0.948 96 D HN 0.578 nan 8.370 nan 0.000 0.460 97 D N 0.145 120.551 120.400 0.009 0.000 2.427 97 D HA 0.001 4.642 4.640 0.001 0.000 0.224 97 D C 0.093 176.414 176.300 0.036 0.000 1.157 97 D CA -0.311 53.701 54.000 0.020 0.000 0.828 97 D CB -0.516 40.294 40.800 0.017 0.000 0.974 97 D HN -0.086 nan 8.370 nan 0.000 0.498 98 E N 1.355 121.580 120.200 0.042 0.000 2.585 98 E HA 0.041 4.392 4.350 0.001 0.000 0.252 98 E C -0.048 176.609 176.600 0.095 0.000 0.981 98 E CA -0.033 56.416 56.400 0.081 0.000 0.943 98 E CB 0.441 30.199 29.700 0.096 0.000 0.923 98 E HN 0.264 nan 8.360 nan 0.000 0.486 99 S N 3.047 118.803 115.700 0.093 0.000 2.601 99 S HA 0.793 5.264 4.470 0.001 0.000 0.271 99 S C 0.425 175.076 174.600 0.084 0.000 1.305 99 S CA 0.038 58.283 58.200 0.075 0.000 1.022 99 S CB 1.428 64.660 63.200 0.054 0.000 0.940 99 S HN 0.971 nan 8.310 nan 0.000 0.525 100 G N 1.343 110.186 108.800 0.071 0.000 2.357 100 G HA2 0.115 4.076 3.960 0.001 0.000 0.643 100 G HA3 0.115 4.076 3.960 0.001 0.000 0.643 100 G C -1.862 173.097 174.900 0.098 0.000 1.358 100 G CA -0.957 44.180 45.100 0.062 0.000 0.986 100 G HN 0.763 nan 8.290 nan 0.000 0.620 101 D N 0.920 121.386 120.400 0.110 0.000 2.308 101 D HA 0.440 5.081 4.640 0.001 0.000 0.251 101 D C 0.839 177.278 176.300 0.231 0.000 1.127 101 D CA 0.377 54.505 54.000 0.213 0.000 0.876 101 D CB 1.217 42.223 40.800 0.345 0.000 1.176 101 D HN 0.369 nan 8.370 nan 0.000 0.446 102 T N 1.996 116.698 114.554 0.247 0.000 2.928 102 T HA 0.180 4.530 4.350 0.001 0.000 0.305 102 T C 0.095 174.993 174.700 0.330 0.000 1.035 102 T CA -0.037 62.204 62.100 0.234 0.000 1.145 102 T CB 0.289 69.250 68.868 0.155 0.000 0.963 102 T HN 0.145 nan 8.240 nan 0.000 0.545 103 L N 5.355 126.756 121.223 0.297 0.000 2.381 103 L HA 0.575 4.916 4.340 0.001 0.000 0.274 103 L C -1.292 175.783 176.870 0.342 0.000 0.988 103 L CA -0.619 54.437 54.840 0.360 0.000 0.824 103 L CB 1.264 43.533 42.059 0.351 0.000 1.263 103 L HN 0.438 nan 8.230 nan 0.000 0.410 104 I N 5.373 126.158 120.570 0.358 0.000 2.339 104 I HA 0.289 4.460 4.170 0.001 0.000 0.290 104 I C -0.821 175.513 176.117 0.360 0.000 0.994 104 I CA -0.291 61.200 61.300 0.319 0.000 1.191 104 I CB 1.075 39.221 38.000 0.244 0.000 1.343 104 I HN 0.548 nan 8.210 nan 0.000 0.458 105 F N 7.007 127.114 119.950 0.263 0.000 2.426 105 F HA 0.491 5.019 4.527 0.001 0.000 0.348 105 F C 0.156 176.050 175.800 0.157 0.000 1.124 105 F CA -0.663 57.495 58.000 0.262 0.000 1.008 105 F CB 0.869 40.113 39.000 0.407 0.000 1.139 105 F HN 0.351 nan 8.300 nan 0.000 0.452 106 R N 4.358 124.752 120.500 -0.176 0.000 2.239 106 R HA 0.523 4.864 4.340 0.001 0.000 0.332 106 R C 0.024 176.065 176.300 -0.432 0.000 0.988 106 R CA -0.671 55.307 56.100 -0.204 0.000 0.859 106 R CB 1.263 31.470 30.300 -0.155 0.000 1.148 106 R HN 0.838 nan 8.270 nan 0.000 0.482 107 G N 1.355 109.775 108.800 -0.633 0.000 2.441 107 G HA2 0.402 4.363 3.960 0.001 0.000 0.334 107 G HA3 0.402 4.363 3.960 0.001 0.000 0.334 107 G C -1.130 173.523 174.900 -0.413 0.000 1.161 107 G CA -0.294 44.445 45.100 -0.600 0.000 0.935 107 G HN 0.511 nan 8.290 nan 0.000 0.488 108 E N -0.266 119.889 120.200 -0.076 0.000 2.331 108 E HA 0.547 4.898 4.350 0.001 0.000 0.275 108 E C -1.644 175.065 176.600 0.182 0.000 0.895 108 E CA -0.654 55.758 56.400 0.020 0.000 0.753 108 E CB 2.693 32.354 29.700 -0.065 0.000 1.216 108 E HN 0.273 nan 8.360 nan 0.000 0.434 109 V N 3.996 124.011 119.914 0.169 0.000 2.531 109 V HA 0.483 4.604 4.120 0.001 0.000 0.301 109 V C -0.087 176.033 176.094 0.044 0.000 1.034 109 V CA -0.673 61.719 62.300 0.155 0.000 0.865 109 V CB 1.350 33.249 31.823 0.126 0.000 0.995 109 V HN 0.568 nan 8.190 nan 0.000 0.424 110 V N 0.941 120.866 119.914 0.018 0.000 3.155 110 V HA 0.876 4.997 4.120 0.001 0.000 0.313 110 V C -0.502 175.576 176.094 -0.027 0.000 1.162 110 V CA -0.775 61.516 62.300 -0.015 0.000 1.048 110 V CB 2.153 33.967 31.823 -0.014 0.000 1.092 110 V HN 0.824 nan 8.190 nan 0.000 0.447 111 D N 0.617 121.010 120.400 -0.011 0.000 2.511 111 D HA 0.206 4.847 4.640 0.001 0.000 0.276 111 D C 0.925 177.261 176.300 0.060 0.000 1.220 111 D CA -0.040 53.985 54.000 0.041 0.000 1.077 111 D CB 0.416 41.284 40.800 0.114 0.000 1.126 111 D HN 0.733 nan 8.370 nan 0.000 0.583 112 Q N -0.974 118.881 119.800 0.092 0.000 2.482 112 Q HA -0.038 4.303 4.340 0.001 0.000 0.209 112 Q C 0.170 176.194 176.000 0.041 0.000 0.961 112 Q CA 0.693 56.533 55.803 0.061 0.000 0.945 112 Q CB -0.113 28.665 28.738 0.067 0.000 1.012 112 Q HN 0.482 nan 8.270 nan 0.000 0.515 113 E N 0.558 120.784 120.200 0.044 0.000 2.474 113 E HA 0.123 4.474 4.350 0.001 0.000 0.195 113 E C 0.999 177.608 176.600 0.016 0.000 1.039 113 E CA 0.559 56.975 56.400 0.028 0.000 0.881 113 E CB 0.708 30.427 29.700 0.032 0.000 0.970 113 E HN 0.562 nan 8.360 nan 0.000 0.486 114 G N 1.396 110.204 108.800 0.013 0.000 2.176 114 G HA2 -0.289 3.671 3.960 0.001 0.000 0.253 114 G HA3 -0.289 3.671 3.960 0.001 0.000 0.253 114 G C 0.520 175.419 174.900 -0.002 0.000 0.979 114 G CA 0.124 45.222 45.100 -0.003 0.000 0.641 114 G HN 0.554 nan 8.290 nan 0.000 0.530 115 A N 1.331 124.158 122.820 0.011 0.000 2.388 115 A HA 0.701 5.022 4.320 0.001 0.000 0.257 115 A C -1.270 176.316 177.584 0.004 0.000 1.095 115 A CA -0.835 51.209 52.037 0.011 0.000 0.791 115 A CB 0.413 19.428 19.000 0.024 0.000 1.029 115 A HN 0.238 nan 8.150 nan 0.000 0.489 116 P HA 0.095 nan 4.420 nan 0.000 0.265 116 P C -0.969 176.326 177.300 -0.009 0.000 1.187 116 P CA 0.561 63.662 63.100 0.003 0.000 0.766 116 P CB 0.357 32.065 31.700 0.014 0.000 0.820 117 L N 2.364 123.568 121.223 -0.031 0.000 2.298 117 L HA 0.523 4.864 4.340 0.001 0.000 0.284 117 L C 0.778 177.636 176.870 -0.020 0.000 1.013 117 L CA -0.876 53.919 54.840 -0.074 0.000 0.824 117 L CB 1.433 43.357 42.059 -0.226 0.000 1.221 117 L HN 0.362 nan 8.230 nan 0.000 0.418 118 A N 1.989 124.811 122.820 0.003 0.000 2.322 118 A HA 0.335 4.656 4.320 0.001 0.000 0.269 118 A C 0.483 178.082 177.584 0.026 0.000 1.094 118 A CA -0.220 51.837 52.037 0.033 0.000 0.807 118 A CB 0.216 19.241 19.000 0.041 0.000 1.047 118 A HN 0.932 nan 8.150 nan 0.000 0.487 119 D N -0.469 119.959 120.400 0.046 0.000 2.945 119 D HA -0.137 4.503 4.640 0.001 0.000 0.225 119 D C -0.183 176.126 176.300 0.015 0.000 1.158 119 D CA 1.029 55.052 54.000 0.039 0.000 0.805 119 D CB -1.594 39.230 40.800 0.040 0.000 1.098 119 D HN 0.307 nan 8.370 nan 0.000 0.426 120 V N 1.050 120.964 119.914 0.001 0.000 2.637 120 V HA 0.106 4.227 4.120 0.001 0.000 0.296 120 V C 0.979 177.052 176.094 -0.036 0.000 1.046 120 V CA -0.294 61.987 62.300 -0.032 0.000 1.066 120 V CB 1.500 33.295 31.823 -0.047 0.000 0.968 120 V HN 0.047 nan 8.190 nan 0.000 0.483 121 L N 6.240 127.436 121.223 -0.044 0.000 2.275 121 L HA 0.631 4.972 4.340 0.001 0.000 0.288 121 L C -0.389 176.433 176.870 -0.080 0.000 1.046 121 L CA -0.672 54.131 54.840 -0.062 0.000 0.805 121 L CB 0.276 42.314 42.059 -0.035 0.000 1.193 121 L HN 0.521 nan 8.230 nan 0.000 0.426 122 L N 1.873 123.022 121.223 -0.123 0.000 2.356 122 L HA 0.584 4.925 4.340 0.001 0.000 0.277 122 L C -0.166 176.681 176.870 -0.038 0.000 0.996 122 L CA -0.113 54.680 54.840 -0.079 0.000 0.822 122 L CB 1.666 43.650 42.059 -0.125 0.000 1.256 122 L HN 0.503 nan 8.230 nan 0.000 0.413 123 D N 3.724 124.165 120.400 0.068 0.000 2.280 123 D HA 0.402 5.043 4.640 0.001 0.000 0.236 123 D C -0.999 175.424 176.300 0.204 0.000 1.082 123 D CA -0.155 53.930 54.000 0.142 0.000 0.834 123 D CB 1.462 42.407 40.800 0.241 0.000 1.100 123 D HN 0.250 nan 8.370 nan 0.000 0.486 124 M N 4.873 124.507 119.600 0.057 0.000 2.321 124 M HA 0.444 4.925 4.480 0.001 0.000 0.315 124 M C -1.746 174.645 176.300 0.153 0.000 1.052 124 M CA -0.747 54.408 55.300 -0.241 0.000 0.936 124 M CB 1.730 33.827 32.600 -0.839 0.000 1.639 124 M HN 0.510 nan 8.290 nan 0.000 0.433 125 W N 4.594 125.822 121.300 -0.120 0.000 3.033 125 W HA 0.735 5.396 4.660 0.001 0.000 0.336 125 W C -1.694 174.917 176.519 0.154 0.000 1.173 125 W CA -0.690 56.705 57.345 0.084 0.000 1.185 125 W CB 0.718 30.293 29.460 0.192 0.000 1.425 125 W HN 0.799 nan 8.180 nan 0.000 0.536 126 Q N 1.705 121.662 119.800 0.261 0.000 2.575 126 Q HA 0.738 5.078 4.340 0.001 0.000 0.290 126 Q C -1.338 174.391 176.000 -0.450 0.000 0.963 126 Q CA -1.205 54.552 55.803 -0.076 0.000 0.783 126 Q CB 1.611 30.210 28.738 -0.232 0.000 1.467 126 Q HN 0.914 nan 8.270 nan 0.000 0.402 127 A N 1.198 123.450 122.820 -0.946 0.000 2.332 127 A HA 0.438 4.759 4.320 0.001 0.000 0.258 127 A C -0.225 176.900 177.584 -0.765 0.000 1.087 127 A CA 0.185 51.614 52.037 -1.014 0.000 0.802 127 A CB 0.039 18.552 19.000 -0.812 0.000 1.042 127 A HN 0.836 nan 8.150 nan 0.000 0.489 128 D N 0.159 120.214 120.400 -0.576 0.000 2.440 128 D HA 0.369 5.010 4.640 0.001 0.000 0.269 128 D C 1.075 177.166 176.300 -0.347 0.000 1.249 128 D CA 0.158 53.797 54.000 -0.601 0.000 1.055 128 D CB 0.247 40.978 40.800 -0.115 0.000 1.104 128 D HN 0.450 nan 8.370 nan 0.000 0.561 129 A N -0.848 121.850 122.820 -0.203 0.000 2.178 129 A HA 0.164 4.485 4.320 0.001 0.000 0.218 129 A C 1.865 179.421 177.584 -0.045 0.000 1.157 129 A CA 1.647 53.620 52.037 -0.107 0.000 0.689 129 A CB -0.950 18.028 19.000 -0.037 0.000 0.787 129 A HN 0.657 nan 8.150 nan 0.000 0.465 130 A N -1.746 121.057 122.820 -0.029 0.000 2.387 130 A HA 0.463 4.784 4.320 0.001 0.000 0.234 130 A C 1.519 179.127 177.584 0.041 0.000 1.253 130 A CA 0.868 52.916 52.037 0.018 0.000 0.894 130 A CB -0.800 18.215 19.000 0.025 0.000 0.963 130 A HN 1.780 nan 8.150 nan 0.000 0.508 131 G N -0.183 108.623 108.800 0.010 0.000 2.198 131 G HA2 -0.181 3.780 3.960 0.001 0.000 0.257 131 G HA3 -0.181 3.780 3.960 0.001 0.000 0.257 131 G C -0.389 174.594 174.900 0.140 0.000 1.042 131 G CA 0.315 45.471 45.100 0.092 0.000 0.791 131 G HN 0.428 nan 8.290 nan 0.000 0.502 132 E N -0.740 119.454 120.200 -0.010 0.000 2.199 132 E HA 0.571 4.922 4.350 0.001 0.000 0.269 132 E C -0.560 175.995 176.600 -0.075 0.000 0.899 132 E CA -0.760 55.669 56.400 0.048 0.000 0.772 132 E CB 1.218 30.945 29.700 0.045 0.000 1.155 132 E HN 0.295 nan 8.360 nan 0.000 0.408 133 Y N 0.544 120.852 120.300 0.013 0.000 2.334 133 Y HA 0.127 4.678 4.550 0.001 0.000 0.328 133 Y C 1.267 177.155 175.900 -0.020 0.000 1.130 133 Y CA -0.478 57.620 58.100 -0.002 0.000 1.163 133 Y CB 1.258 39.662 38.460 -0.093 0.000 1.207 133 Y HN 0.363 nan 8.280 nan 0.000 0.471 134 S N 1.504 117.314 115.700 0.183 0.000 2.576 134 S HA 0.161 4.632 4.470 0.001 0.000 0.272 134 S C 0.300 174.908 174.600 0.014 0.000 1.352 134 S CA -0.199 57.986 58.200 -0.026 0.000 1.021 134 S CB 0.167 63.285 63.200 -0.137 0.000 0.887 134 S HN 0.781 nan 8.310 nan 0.000 0.542 135 F N -1.685 118.198 119.950 -0.113 0.000 2.565 135 F HA -0.325 4.203 4.527 0.001 0.000 0.684 135 F C 1.652 177.372 175.800 -0.132 0.000 0.487 135 F CA 1.578 59.486 58.000 -0.154 0.000 0.725 135 F CB -1.767 37.102 39.000 -0.219 0.000 1.613 135 F HN 0.464 nan 8.300 nan 0.000 0.264 136 I N 0.198 120.778 120.570 0.016 0.000 2.163 136 I HA -0.223 3.948 4.170 0.001 0.000 0.243 136 I C 1.039 177.119 176.117 -0.062 0.000 1.085 136 I CA 1.859 63.084 61.300 -0.126 0.000 1.347 136 I CB -1.378 36.350 38.000 -0.452 0.000 1.044 136 I HN 0.396 nan 8.210 nan 0.000 0.408 137 N N 2.916 121.596 118.700 -0.033 0.000 2.462 137 N HA 0.141 4.881 4.740 0.001 0.000 0.242 137 N C -1.746 173.732 175.510 -0.054 0.000 1.010 137 N CA -1.258 51.779 53.050 -0.021 0.000 0.939 137 N CB 1.490 39.982 38.487 0.007 0.000 1.127 137 N HN -0.069 nan 8.380 nan 0.000 0.509 138 P HA -0.097 nan 4.420 nan 0.000 0.230 138 P C 0.892 178.140 177.300 -0.086 0.000 1.158 138 P CA 1.011 64.067 63.100 -0.072 0.000 0.769 138 P CB 0.050 31.725 31.700 -0.042 0.000 0.807 139 T N -3.793 110.722 114.554 -0.065 0.000 3.081 139 T HA 0.126 4.477 4.350 0.001 0.000 0.255 139 T C 0.912 175.569 174.700 -0.071 0.000 1.113 139 T CA -0.071 61.994 62.100 -0.059 0.000 1.082 139 T CB -0.521 68.326 68.868 -0.034 0.000 0.939 139 T HN -0.048 nan 8.240 nan 0.000 0.506 140 L N 1.974 123.144 121.223 -0.089 0.000 2.436 140 L HA 0.402 4.743 4.340 0.001 0.000 0.265 140 L C -2.148 174.623 176.870 -0.165 0.000 1.168 140 L CA -2.311 52.472 54.840 -0.094 0.000 0.815 140 L CB 0.004 42.024 42.059 -0.065 0.000 1.109 140 L HN 0.008 nan 8.230 nan 0.000 0.462 141 P HA 0.024 nan 4.420 nan 0.000 0.269 141 P C -1.000 176.113 177.300 -0.312 0.000 1.209 141 P CA -0.288 62.705 63.100 -0.178 0.000 0.776 141 P CB 0.315 31.948 31.700 -0.112 0.000 0.876 142 D N 1.901 122.055 120.400 -0.409 0.000 2.493 142 D HA -0.054 4.587 4.640 0.001 0.000 0.240 142 D C 0.341 176.435 176.300 -0.342 0.000 1.142 142 D CA 0.718 54.268 54.000 -0.750 0.000 0.872 142 D CB -0.259 40.260 40.800 -0.470 0.000 1.173 142 D HN 0.396 nan 8.370 nan 0.000 0.467 143 Y N -1.473 118.680 120.300 -0.245 0.000 4.798 143 Y HA -0.263 4.288 4.550 0.001 0.000 0.237 143 Y C 0.560 176.457 175.900 -0.006 0.000 1.017 143 Y CA -0.162 57.982 58.100 0.074 0.000 2.010 143 Y CB -1.975 36.542 38.460 0.096 0.000 1.582 143 Y HN 0.374 nan 8.280 nan 0.000 0.621 144 L N 0.624 121.863 121.223 0.028 0.000 2.540 144 L HA 0.149 4.490 4.340 0.001 0.000 0.276 144 L C 0.839 177.803 176.870 0.157 0.000 1.212 144 L CA 0.777 55.611 54.840 -0.011 0.000 0.893 144 L CB -0.366 41.690 42.059 -0.005 0.000 1.138 144 L HN 0.263 nan 8.230 nan 0.000 0.491 145 F N 2.742 122.733 119.950 0.068 0.000 3.091 145 F HA -0.287 4.240 4.527 0.002 0.000 0.288 145 F C 0.562 176.443 175.800 0.135 0.000 0.907 145 F CA 0.692 58.730 58.000 0.064 0.000 1.028 145 F CB -0.993 38.017 39.000 0.017 0.000 1.022 145 F HN 0.557 nan 8.300 nan 0.000 0.665 146 R N -0.044 120.610 120.500 0.257 0.000 2.538 146 R HA 0.768 5.108 4.340 0.001 0.000 0.292 146 R C 0.110 176.470 176.300 0.100 0.000 1.008 146 R CA -0.395 55.860 56.100 0.258 0.000 0.896 146 R CB 2.218 32.750 30.300 0.386 0.000 1.187 146 R HN 0.166 nan 8.270 nan 0.000 0.440 147 G N 1.758 110.579 108.800 0.035 0.000 2.673 147 G HA2 0.402 4.363 3.960 0.001 0.000 0.292 147 G HA3 0.402 4.363 3.960 0.001 0.000 0.292 147 G C -1.542 173.297 174.900 -0.101 0.000 1.450 147 G CA -0.784 44.275 45.100 -0.068 0.000 0.837 147 G HN 0.275 nan 8.290 nan 0.000 0.505 148 K N 0.193 120.501 120.400 -0.154 0.000 2.270 148 K HA 0.693 5.014 4.320 0.001 0.000 0.255 148 K C -0.320 176.090 176.600 -0.318 0.000 0.936 148 K CA -0.612 55.566 56.287 -0.181 0.000 0.809 148 K CB 2.350 34.771 32.500 -0.131 0.000 1.131 148 K HN 0.615 nan 8.250 nan 0.000 0.427 149 I N -1.593 118.723 120.570 -0.423 0.000 3.145 149 I HA 0.607 4.778 4.170 0.001 0.000 0.313 149 I C -0.983 174.888 176.117 -0.409 0.000 1.122 149 I CA -1.383 59.488 61.300 -0.715 0.000 0.987 149 I CB 2.132 39.442 38.000 -1.150 0.000 1.236 149 I HN 0.404 nan 8.210 nan 0.000 0.453 150 R N 0.639 120.987 120.500 -0.254 0.000 2.807 150 R HA 0.562 4.903 4.340 0.001 0.000 0.276 150 R C -0.836 175.540 176.300 0.127 0.000 0.979 150 R CA -0.847 55.238 56.100 -0.025 0.000 0.928 150 R CB 2.117 32.464 30.300 0.078 0.000 1.191 150 R HN 0.825 nan 8.270 nan 0.000 0.471 151 T N -1.405 113.236 114.554 0.145 0.000 2.913 151 T HA 0.130 4.480 4.350 0.001 0.000 0.297 151 T C 0.237 175.056 174.700 0.199 0.000 1.029 151 T CA -0.940 61.315 62.100 0.257 0.000 1.104 151 T CB 0.759 69.754 68.868 0.212 0.000 0.964 151 T HN 0.606 nan 8.240 nan 0.000 0.532 152 D N 0.789 121.316 120.400 0.212 0.000 2.398 152 D HA 0.056 4.697 4.640 0.001 0.000 0.264 152 D C 1.287 177.645 176.300 0.097 0.000 1.263 152 D CA -0.584 53.501 54.000 0.141 0.000 1.037 152 D CB 0.265 41.140 40.800 0.125 0.000 1.101 152 D HN 0.775 nan 8.370 nan 0.000 0.551 153 E N -1.019 119.223 120.200 0.071 0.000 2.418 153 E HA -0.154 4.197 4.350 0.001 0.000 0.197 153 E C 0.292 176.920 176.600 0.047 0.000 1.026 153 E CA 0.417 56.849 56.400 0.053 0.000 0.862 153 E CB -0.375 29.350 29.700 0.042 0.000 0.799 153 E HN 0.269 nan 8.360 nan 0.000 0.518 154 N N 0.795 119.526 118.700 0.053 0.000 2.314 154 N HA 0.064 4.804 4.740 0.001 0.000 0.200 154 N C 0.705 176.244 175.510 0.048 0.000 1.135 154 N CA 0.776 53.851 53.050 0.042 0.000 0.835 154 N CB 0.952 39.459 38.487 0.033 0.000 0.989 154 N HN 0.405 nan 8.380 nan 0.000 0.478 155 G N 1.212 110.053 108.800 0.068 0.000 2.225 155 G HA2 -0.330 3.631 3.960 0.001 0.000 0.267 155 G HA3 -0.330 3.631 3.960 0.001 0.000 0.267 155 G C 0.165 175.146 174.900 0.135 0.000 1.024 155 G CA 0.280 45.433 45.100 0.088 0.000 0.784 155 G HN 0.345 nan 8.290 nan 0.000 0.507 156 R N -1.156 119.435 120.500 0.153 0.000 2.873 156 R HA 0.833 5.173 4.340 0.001 0.000 0.264 156 R C -0.261 176.224 176.300 0.308 0.000 1.026 156 R CA -0.524 55.657 56.100 0.135 0.000 1.002 156 R CB 1.360 31.694 30.300 0.055 0.000 1.174 156 R HN 0.580 nan 8.270 nan 0.000 0.488 157 F N -2.566 117.518 119.950 0.223 0.000 2.693 157 F HA 0.512 5.039 4.527 0.001 0.000 0.309 157 F C -1.378 174.612 175.800 0.318 0.000 1.129 157 F CA -0.852 57.332 58.000 0.307 0.000 0.948 157 F CB 1.775 41.028 39.000 0.421 0.000 1.315 157 F HN 0.198 nan 8.300 nan 0.000 0.447 158 T N 3.353 118.210 114.554 0.505 0.000 2.824 158 T HA 0.667 5.018 4.350 0.001 0.000 0.282 158 T C -1.727 173.334 174.700 0.601 0.000 0.993 158 T CA -0.416 61.923 62.100 0.398 0.000 0.967 158 T CB 1.473 70.469 68.868 0.214 0.000 0.960 158 T HN 0.779 nan 8.240 nan 0.000 0.441 159 L N 3.330 124.929 121.223 0.627 0.000 2.381 159 L HA 0.639 4.980 4.340 0.001 0.000 0.274 159 L C -0.356 176.763 176.870 0.414 0.000 0.988 159 L CA -0.694 54.483 54.840 0.562 0.000 0.824 159 L CB 1.584 44.021 42.059 0.630 0.000 1.263 159 L HN 0.547 nan 8.230 nan 0.000 0.410 160 R N 3.222 123.903 120.500 0.302 0.000 2.312 160 R HA 0.680 5.021 4.340 0.001 0.000 0.311 160 R C -0.671 175.764 176.300 0.225 0.000 1.004 160 R CA 0.084 56.324 56.100 0.233 0.000 0.902 160 R CB 1.228 31.618 30.300 0.151 0.000 1.073 160 R HN 0.872 nan 8.270 nan 0.000 0.457 161 T N 2.812 117.518 114.554 0.254 0.000 2.598 161 T HA 0.505 4.856 4.350 0.001 0.000 0.289 161 T C -1.150 173.728 174.700 0.296 0.000 1.056 161 T CA -0.602 61.674 62.100 0.293 0.000 1.088 161 T CB 0.783 69.838 68.868 0.311 0.000 1.519 161 T HN 0.461 nan 8.240 nan 0.000 0.488 162 I N 1.159 121.933 120.570 0.341 0.000 2.740 162 I HA 0.520 4.690 4.170 0.001 0.000 0.303 162 I C -0.337 175.816 176.117 0.060 0.000 1.044 162 I CA -1.106 60.315 61.300 0.201 0.000 1.064 162 I CB 2.305 40.442 38.000 0.230 0.000 1.249 162 I HN 0.355 nan 8.210 nan 0.000 0.433 163 V N 6.847 126.752 119.914 -0.016 0.000 2.493 163 V HA 0.080 4.201 4.120 0.001 0.000 0.292 163 V C -1.889 174.062 176.094 -0.239 0.000 1.016 163 V CA -0.952 61.230 62.300 -0.198 0.000 1.097 163 V CB -0.349 31.225 31.823 -0.414 0.000 0.947 163 V HN 0.548 nan 8.190 nan 0.000 0.479 164 P HA 0.329 nan 4.420 nan 0.000 0.274 164 P C -0.435 176.755 177.300 -0.182 0.000 1.231 164 P CA -0.263 62.680 63.100 -0.262 0.000 0.790 164 P CB 1.045 32.592 31.700 -0.255 0.000 0.951 165 A N 3.899 126.642 122.820 -0.127 0.000 2.286 165 A HA 0.576 4.897 4.320 0.001 0.000 0.286 165 A C -2.229 175.428 177.584 0.121 0.000 1.097 165 A CA -1.752 50.280 52.037 -0.008 0.000 0.821 165 A CB -1.082 17.936 19.000 0.031 0.000 1.076 165 A HN 0.391 nan 8.150 nan 0.000 0.490 166 P HA 0.122 nan 4.420 nan 0.000 0.269 166 P C -1.158 176.481 177.300 0.565 0.000 1.211 166 P CA 0.643 64.010 63.100 0.444 0.000 0.781 166 P CB 0.143 32.134 31.700 0.485 0.000 0.877 167 Y N 0.765 121.334 120.300 0.448 0.000 2.409 167 Y HA 0.333 4.884 4.550 0.002 0.000 0.343 167 Y C -0.119 175.786 175.900 0.007 0.000 0.973 167 Y CA -0.949 57.305 58.100 0.256 0.000 1.064 167 Y CB 1.582 40.236 38.460 0.323 0.000 1.207 167 Y HN 0.391 nan 8.280 nan 0.000 0.452 168 E N 6.148 125.771 120.200 -0.962 0.000 2.179 168 E HA 0.357 4.708 4.350 0.001 0.000 0.275 168 E C -1.012 175.044 176.600 -0.906 0.000 0.945 168 E CA -0.938 54.818 56.400 -1.073 0.000 0.792 168 E CB 1.295 30.000 29.700 -1.659 0.000 1.125 168 E HN 0.524 nan 8.360 nan 0.000 0.397 169 I N 3.641 123.981 120.570 -0.383 0.000 2.741 169 I HA 0.020 4.191 4.170 0.001 0.000 0.288 169 I C -1.945 174.065 176.117 -0.178 0.000 1.192 169 I CA -2.335 58.911 61.300 -0.089 0.000 1.426 169 I CB -0.772 37.238 38.000 0.015 0.000 1.367 169 I HN 0.514 nan 8.210 nan 0.000 0.563 170 P HA -0.085 nan 4.420 nan 0.000 0.257 170 P C 0.868 178.128 177.300 -0.066 0.000 1.162 170 P CA 0.266 63.315 63.100 -0.085 0.000 0.762 170 P CB 0.305 32.019 31.700 0.023 0.000 0.753 171 K N 4.726 125.064 120.400 -0.102 0.000 2.280 171 K HA -0.180 4.141 4.320 0.001 0.000 0.202 171 K C 0.997 177.584 176.600 -0.022 0.000 1.047 171 K CA 1.463 57.712 56.287 -0.063 0.000 0.942 171 K CB -0.179 32.274 32.500 -0.078 0.000 0.739 171 K HN 0.344 nan 8.250 nan 0.000 0.457 172 N N 0.134 118.822 118.700 -0.021 0.000 2.383 172 N HA 0.045 4.786 4.740 0.001 0.000 0.192 172 N C 0.231 175.740 175.510 -0.001 0.000 1.141 172 N CA 0.279 53.323 53.050 -0.009 0.000 0.851 172 N CB 0.494 38.972 38.487 -0.014 0.000 0.976 172 N HN 0.219 nan 8.380 nan 0.000 0.465 173 G N -0.067 108.740 108.800 0.011 0.000 2.788 173 G HA2 0.479 4.440 3.960 0.001 0.000 0.293 173 G HA3 0.479 4.440 3.960 0.001 0.000 0.293 173 G C -2.055 172.862 174.900 0.028 0.000 1.305 173 G CA -1.528 43.573 45.100 0.001 0.000 1.005 173 G HN -0.147 nan 8.290 nan 0.000 0.496 174 P HA -0.056 nan 4.420 nan 0.000 0.216 174 P C 1.911 179.410 177.300 0.331 0.000 1.150 174 P CA 1.602 64.718 63.100 0.026 0.000 0.837 174 P CB 0.152 31.533 31.700 -0.532 0.000 0.786 175 T N -1.186 113.503 114.554 0.226 0.000 2.777 175 T HA -0.058 4.293 4.350 0.001 0.000 0.266 175 T C 2.028 176.910 174.700 0.304 0.000 1.040 175 T CA 1.716 64.054 62.100 0.396 0.000 1.141 175 T CB -1.196 67.888 68.868 0.360 0.000 0.868 175 T HN 0.178 nan 8.240 nan 0.000 0.444 176 G N 1.064 109.968 108.800 0.174 0.000 2.408 176 G HA2 -0.022 3.939 3.960 0.001 0.000 0.217 176 G HA3 -0.022 3.939 3.960 0.001 0.000 0.217 176 G C 1.824 176.774 174.900 0.084 0.000 1.150 176 G CA 0.863 46.018 45.100 0.093 0.000 0.776 176 G HN 0.561 nan 8.290 nan 0.000 0.542 177 A N 0.562 123.451 122.820 0.114 0.000 1.902 177 A HA 0.025 4.345 4.320 0.001 0.000 0.217 177 A C 2.344 179.929 177.584 0.001 0.000 1.181 177 A CA 1.744 53.828 52.037 0.079 0.000 0.623 177 A CB -0.472 18.611 19.000 0.139 0.000 0.818 177 A HN 0.468 nan 8.150 nan 0.000 0.443 178 L N -0.119 121.119 121.223 0.026 0.000 1.989 178 L HA -0.144 4.197 4.340 0.001 0.000 0.211 178 L C 2.316 179.083 176.870 -0.173 0.000 1.071 178 L CA 1.880 56.583 54.840 -0.229 0.000 0.749 178 L CB -0.726 41.146 42.059 -0.312 0.000 0.890 178 L HN 0.406 nan 8.230 nan 0.000 0.431 179 L N -0.406 120.847 121.223 0.050 0.000 2.013 179 L HA -0.262 4.079 4.340 0.001 0.000 0.212 179 L C 2.706 179.547 176.870 -0.048 0.000 1.073 179 L CA 1.553 56.457 54.840 0.106 0.000 0.753 179 L CB -1.035 41.149 42.059 0.208 0.000 0.890 179 L HN 0.436 nan 8.230 nan 0.000 0.432 180 A N -0.178 122.620 122.820 -0.037 0.000 1.883 180 A HA -0.209 4.112 4.320 0.001 0.000 0.217 180 A C 2.486 179.992 177.584 -0.131 0.000 1.186 180 A CA 1.913 53.917 52.037 -0.055 0.000 0.624 180 A CB -0.819 18.164 19.000 -0.028 0.000 0.822 180 A HN 0.434 nan 8.150 nan 0.000 0.444 181 A N -0.640 122.067 122.820 -0.188 0.000 2.015 181 A HA 0.273 4.594 4.320 0.001 0.000 0.219 181 A C 2.207 179.581 177.584 -0.351 0.000 1.163 181 A CA 1.712 53.607 52.037 -0.237 0.000 0.646 181 A CB -0.630 18.217 19.000 -0.256 0.000 0.806 181 A HN 1.096 nan 8.150 nan 0.000 0.448 182 A N -1.670 120.821 122.820 -0.548 0.000 2.251 182 A HA 0.431 4.752 4.320 0.001 0.000 0.209 182 A C 1.671 178.803 177.584 -0.754 0.000 1.187 182 A CA 1.032 52.520 52.037 -0.915 0.000 0.823 182 A CB -0.909 16.916 19.000 -1.959 0.000 0.846 182 A HN 1.815 nan 8.150 nan 0.000 0.486 183 G N -1.847 106.743 108.800 -0.351 0.000 2.198 183 G HA2 -0.236 3.725 3.960 0.001 0.000 0.260 183 G HA3 -0.236 3.725 3.960 0.001 0.000 0.260 183 G C -0.308 174.669 174.900 0.129 0.000 1.025 183 G CA 0.376 45.423 45.100 -0.088 0.000 0.769 183 G HN 0.393 nan 8.290 nan 0.000 0.507 184 W N 1.345 122.665 121.300 0.034 0.000 2.551 184 W HA 0.543 5.204 4.660 0.001 0.000 0.330 184 W C 1.007 177.540 176.519 0.024 0.000 1.063 184 W CA -1.618 55.738 57.345 0.018 0.000 1.222 184 W CB 0.384 29.844 29.460 -0.001 0.000 1.349 184 W HN 0.408 nan 8.180 nan 0.000 0.536 185 H N 0.419 119.662 119.070 0.289 0.000 2.679 185 H HA 0.486 5.043 4.556 0.001 0.000 0.369 185 H C 0.013 175.365 175.328 0.039 0.000 1.178 185 H CA 0.225 56.369 56.048 0.159 0.000 1.419 185 H CB 1.213 31.096 29.762 0.201 0.000 1.458 185 H HN 0.458 nan 8.280 nan 0.000 0.605 186 A N 2.840 125.678 122.820 0.031 0.000 2.460 186 A HA 0.138 4.459 4.320 0.001 0.000 0.258 186 A C -0.592 176.841 177.584 -0.253 0.000 1.300 186 A CA -0.791 51.141 52.037 -0.174 0.000 0.913 186 A CB -0.405 18.421 19.000 -0.289 0.000 1.031 186 A HN 0.635 nan 8.150 nan 0.000 0.512 187 W N 0.794 122.062 121.300 -0.054 0.000 2.496 187 W HA 0.561 5.222 4.660 0.001 0.000 0.327 187 W C 0.365 176.765 176.519 -0.199 0.000 1.086 187 W CA -0.592 56.489 57.345 -0.441 0.000 1.222 187 W CB 0.910 29.362 29.460 -1.680 0.000 1.304 187 W HN 0.054 nan 8.180 nan 0.000 0.547 188 R N 3.511 124.169 120.500 0.263 0.000 2.604 188 R HA 0.426 4.767 4.340 0.001 0.000 0.287 188 R C -2.354 174.218 176.300 0.453 0.000 0.970 188 R CA -1.874 54.425 56.100 0.332 0.000 0.946 188 R CB 0.984 31.526 30.300 0.403 0.000 1.127 188 R HN 0.153 nan 8.270 nan 0.000 0.473 189 P HA 0.052 nan 4.420 nan 0.000 0.272 189 P C -0.515 177.157 177.300 0.620 0.000 1.230 189 P CA -0.266 63.152 63.100 0.530 0.000 0.788 189 P CB 0.554 32.486 31.700 0.387 0.000 0.949 190 A N 2.522 125.650 122.820 0.513 0.000 2.498 190 A HA 0.342 4.663 4.320 0.001 0.000 0.239 190 A C 0.553 178.464 177.584 0.546 0.000 1.068 190 A CA 0.394 52.690 52.037 0.431 0.000 0.766 190 A CB -0.567 18.596 19.000 0.272 0.000 1.003 190 A HN 0.887 nan 8.150 nan 0.000 0.497 191 H N -0.410 118.778 119.070 0.196 0.000 3.042 191 H HA 0.564 5.121 4.556 0.001 0.000 0.346 191 H C -2.125 173.068 175.328 -0.224 0.000 1.294 191 H CA -1.141 54.818 56.048 -0.150 0.000 1.141 191 H CB 0.555 30.043 29.762 -0.457 0.000 1.872 191 H HN 0.499 nan 8.280 nan 0.000 0.541 192 L N 2.431 123.481 121.223 -0.289 0.000 2.333 192 L HA 0.369 4.710 4.340 0.001 0.000 0.280 192 L C -0.036 176.480 176.870 -0.591 0.000 1.004 192 L CA -0.771 53.826 54.840 -0.404 0.000 0.820 192 L CB 1.659 43.571 42.059 -0.245 0.000 1.247 192 L HN 0.507 nan 8.230 nan 0.000 0.416 193 H N 1.634 120.199 119.070 -0.843 0.000 2.487 193 H HA 0.336 4.893 4.556 0.001 0.000 0.333 193 H C -1.382 173.251 175.328 -1.159 0.000 1.114 193 H CA -0.113 55.272 56.048 -1.105 0.000 1.310 193 H CB 1.625 29.960 29.762 -2.378 0.000 1.462 193 H HN 0.481 nan 8.280 nan 0.000 0.516 194 W N 2.407 123.498 121.300 -0.348 0.000 2.998 194 W HA 0.471 5.131 4.660 0.001 0.000 0.335 194 W C -0.734 175.791 176.519 0.010 0.000 1.110 194 W CA -0.479 56.792 57.345 -0.123 0.000 1.230 194 W CB 1.169 30.533 29.460 -0.160 0.000 1.405 194 W HN 0.285 nan 8.180 nan 0.000 0.493 195 I N 4.473 125.233 120.570 0.318 0.000 2.389 195 I HA 0.446 4.617 4.170 0.001 0.000 0.288 195 I C -0.508 175.650 176.117 0.068 0.000 0.999 195 I CA -0.804 60.582 61.300 0.144 0.000 1.129 195 I CB 0.938 38.940 38.000 0.003 0.000 1.288 195 I HN 0.243 nan 8.210 nan 0.000 0.444 196 I N 5.970 126.544 120.570 0.006 0.000 2.436 196 I HA 0.732 4.903 4.170 0.001 0.000 0.289 196 I C -0.215 175.884 176.117 -0.031 0.000 1.010 196 I CA -0.402 60.860 61.300 -0.063 0.000 1.098 196 I CB 1.911 39.796 38.000 -0.192 0.000 1.266 196 I HN 0.605 nan 8.210 nan 0.000 0.434 197 A N 6.255 129.060 122.820 -0.026 0.000 2.515 197 A HA 0.880 5.201 4.320 0.001 0.000 0.298 197 A C -1.129 176.463 177.584 0.013 0.000 1.059 197 A CA -0.666 51.376 52.037 0.008 0.000 0.698 197 A CB 2.304 21.311 19.000 0.010 0.000 1.289 197 A HN 0.681 nan 8.150 nan 0.000 0.404 198 K N 1.592 122.033 120.400 0.068 0.000 2.561 198 K HA 0.250 4.571 4.320 0.001 0.000 0.254 198 K C -0.936 175.790 176.600 0.209 0.000 0.942 198 K CA -0.337 56.008 56.287 0.097 0.000 0.818 198 K CB 1.657 34.164 32.500 0.012 0.000 1.306 198 K HN 0.897 nan 8.250 nan 0.000 0.435 199 E N 1.863 122.152 120.200 0.149 0.000 2.558 199 E HA 0.024 4.375 4.350 0.001 0.000 0.255 199 E C 0.642 177.338 176.600 0.159 0.000 0.968 199 E CA 2.056 58.528 56.400 0.120 0.000 0.939 199 E CB 0.129 29.875 29.700 0.077 0.000 0.921 199 E HN 0.839 nan 8.360 nan 0.000 0.477 200 G N 3.210 112.034 108.800 0.040 0.000 2.213 200 G HA2 -0.262 3.698 3.960 0.001 0.000 0.226 200 G HA3 -0.262 3.698 3.960 0.001 0.000 0.226 200 G C -0.640 173.997 174.900 -0.440 0.000 0.992 200 G CA 0.110 45.102 45.100 -0.180 0.000 0.632 200 G HN 0.515 nan 8.290 nan 0.000 0.511 201 Y N 0.794 121.101 120.300 0.012 0.000 2.570 201 Y HA 0.615 5.166 4.550 0.001 0.000 0.345 201 Y C 0.422 176.330 175.900 0.013 0.000 1.014 201 Y CA -1.069 57.040 58.100 0.015 0.000 1.063 201 Y CB 1.173 39.645 38.460 0.019 0.000 1.272 201 Y HN 0.083 nan 8.280 nan 0.000 0.477 202 E N 1.068 121.362 120.200 0.157 0.000 2.338 202 E HA 0.254 4.605 4.350 0.001 0.000 0.272 202 E C -0.571 176.094 176.600 0.108 0.000 1.029 202 E CA -0.288 56.171 56.400 0.098 0.000 0.872 202 E CB 0.947 30.693 29.700 0.076 0.000 1.015 202 E HN 0.528 nan 8.360 nan 0.000 0.417 203 S N 1.835 117.578 115.700 0.072 0.000 2.600 203 S HA 0.221 4.691 4.470 0.001 0.000 0.265 203 S C -0.246 174.386 174.600 0.053 0.000 1.325 203 S CA -0.570 57.662 58.200 0.053 0.000 1.002 203 S CB 0.501 63.717 63.200 0.027 0.000 0.921 203 S HN 0.328 nan 8.310 nan 0.000 0.554 204 L N 1.831 123.081 121.223 0.045 0.000 2.381 204 L HA 0.535 4.875 4.340 0.001 0.000 0.274 204 L C -0.638 176.272 176.870 0.067 0.000 0.988 204 L CA 0.032 54.911 54.840 0.064 0.000 0.824 204 L CB 1.677 43.781 42.059 0.075 0.000 1.263 204 L HN 0.581 nan 8.230 nan 0.000 0.410 205 T N 3.742 118.346 114.554 0.082 0.000 2.771 205 T HA 0.687 5.038 4.350 0.001 0.000 0.281 205 T C -0.367 174.408 174.700 0.125 0.000 0.982 205 T CA -0.213 61.953 62.100 0.109 0.000 0.978 205 T CB 1.160 70.082 68.868 0.091 0.000 0.930 205 T HN 0.800 nan 8.240 nan 0.000 0.447 206 T N 2.656 117.301 114.554 0.151 0.000 2.731 206 T HA 0.558 4.909 4.350 0.001 0.000 0.300 206 T C -1.903 172.847 174.700 0.084 0.000 1.283 206 T CA -0.607 61.570 62.100 0.128 0.000 1.005 206 T CB 1.779 70.742 68.868 0.158 0.000 1.420 206 T HN 0.561 nan 8.240 nan 0.000 0.503 207 Q N 0.804 120.579 119.800 -0.042 0.000 2.379 207 Q HA 0.645 4.986 4.340 0.001 0.000 0.278 207 Q C -1.479 174.271 176.000 -0.418 0.000 1.068 207 Q CA -0.808 54.821 55.803 -0.290 0.000 0.816 207 Q CB 2.801 31.182 28.738 -0.595 0.000 1.387 207 Q HN 0.505 nan 8.270 nan 0.000 0.413 208 L N 1.876 122.826 121.223 -0.454 0.000 2.365 208 L HA 0.609 4.950 4.340 0.001 0.000 0.273 208 L C -1.183 175.274 176.870 -0.688 0.000 1.000 208 L CA -0.731 53.811 54.840 -0.496 0.000 0.819 208 L CB 1.045 42.920 42.059 -0.307 0.000 1.284 208 L HN 0.620 nan 8.230 nan 0.000 0.418 209 Y N 0.693 120.811 120.300 -0.303 0.000 2.675 209 Y HA 0.539 5.090 4.550 0.002 0.000 0.328 209 Y C -0.661 174.918 175.900 -0.535 0.000 1.092 209 Y CA -0.676 57.257 58.100 -0.280 0.000 1.190 209 Y CB 1.404 39.826 38.460 -0.063 0.000 1.350 209 Y HN 0.199 nan 8.280 nan 0.000 0.525 210 F N 0.700 120.777 119.950 0.212 0.000 2.347 210 F HA 0.231 4.759 4.527 0.001 0.000 0.366 210 F C 1.260 177.102 175.800 0.070 0.000 1.107 210 F CA -0.970 57.089 58.000 0.098 0.000 1.058 210 F CB 1.142 40.166 39.000 0.041 0.000 1.236 210 F HN 0.619 nan 8.300 nan 0.000 0.456 211 E N 0.749 121.031 120.200 0.137 0.000 2.233 211 E HA -0.369 3.981 4.350 0.001 0.000 0.199 211 E C 1.411 178.051 176.600 0.066 0.000 1.004 211 E CA 1.936 58.384 56.400 0.079 0.000 0.819 211 E CB -0.163 29.568 29.700 0.052 0.000 0.738 211 E HN 0.652 nan 8.360 nan 0.000 0.478 212 N N 1.538 120.293 118.700 0.093 0.000 2.013 212 N HA -0.099 4.641 4.740 0.001 0.000 0.195 212 N C 0.930 176.454 175.510 0.023 0.000 1.051 212 N CA 1.719 54.798 53.050 0.049 0.000 0.851 212 N CB -0.772 37.748 38.487 0.055 0.000 1.044 212 N HN 0.274 nan 8.380 nan 0.000 0.422 213 G N -0.211 108.635 108.800 0.077 0.000 2.664 213 G HA2 0.029 3.990 3.960 0.001 0.000 0.242 213 G HA3 0.029 3.990 3.960 0.001 0.000 0.242 213 G C -0.486 174.385 174.900 -0.049 0.000 1.225 213 G CA -0.361 44.761 45.100 0.038 0.000 0.849 213 G HN 0.581 nan 8.290 nan 0.000 0.581 214 Q N -0.497 119.218 119.800 -0.141 0.000 2.361 214 Q HA 0.097 4.438 4.340 0.001 0.000 0.276 214 Q C -0.082 175.788 176.000 -0.217 0.000 1.022 214 Q CA 0.149 55.712 55.803 -0.400 0.000 0.898 214 Q CB 0.147 28.543 28.738 -0.570 0.000 1.246 214 Q HN 0.673 nan 8.270 nan 0.000 0.410 215 W N -0.265 120.975 121.300 -0.100 0.000 2.062 215 W HA -0.338 4.323 4.660 0.001 0.000 0.257 215 W C 1.628 178.133 176.519 -0.024 0.000 1.024 215 W CA 0.708 58.022 57.345 -0.052 0.000 0.471 215 W CB -2.313 27.155 29.460 0.015 0.000 2.039 215 W HN 0.858 nan 8.180 nan 0.000 1.321 216 T N -2.802 111.810 114.554 0.096 0.000 2.881 216 T HA -0.014 4.337 4.350 0.001 0.000 0.270 216 T C 1.700 176.372 174.700 -0.047 0.000 1.068 216 T CA 1.499 63.589 62.100 -0.017 0.000 1.131 216 T CB -0.659 68.189 68.868 -0.034 0.000 0.871 216 T HN 0.461 nan 8.240 nan 0.000 0.479 217 G N 0.747 109.544 108.800 -0.006 0.000 3.042 217 G HA2 0.305 4.266 3.960 0.001 0.000 0.212 217 G HA3 0.305 4.266 3.960 0.001 0.000 0.212 217 G C 0.689 175.618 174.900 0.048 0.000 1.166 217 G CA 0.232 45.328 45.100 -0.007 0.000 0.767 217 G HN 0.791 nan 8.290 nan 0.000 0.546 218 S N -0.120 115.667 115.700 0.146 0.000 2.607 218 S HA 0.159 4.630 4.470 0.001 0.000 0.196 218 S C -1.080 173.721 174.600 0.335 0.000 0.911 218 S CA -0.727 57.624 58.200 0.252 0.000 1.133 218 S CB 0.423 63.880 63.200 0.429 0.000 1.612 218 S HN 0.009 nan 8.310 nan 0.000 0.437 219 D N 1.564 122.045 120.400 0.135 0.000 2.434 219 D HA 0.056 4.697 4.640 0.001 0.000 0.252 219 D C 1.338 177.612 176.300 -0.042 0.000 1.185 219 D CA 0.196 54.244 54.000 0.080 0.000 0.886 219 D CB 1.538 42.298 40.800 -0.068 0.000 1.148 219 D HN 0.147 nan 8.370 nan 0.000 0.483 220 V N 4.344 124.227 119.914 -0.052 0.000 2.453 220 V HA -0.255 3.866 4.120 0.001 0.000 0.252 220 V C 1.795 177.698 176.094 -0.318 0.000 1.068 220 V CA 2.661 64.808 62.300 -0.255 0.000 1.070 220 V CB -0.433 31.247 31.823 -0.238 0.000 0.664 220 V HN 0.714 nan 8.190 nan 0.000 0.461 221 A N -0.975 121.707 122.820 -0.231 0.000 2.275 221 A HA 0.155 4.476 4.320 0.001 0.000 0.212 221 A C 0.920 178.336 177.584 -0.281 0.000 1.201 221 A CA 0.566 52.454 52.037 -0.248 0.000 0.843 221 A CB -0.763 18.150 19.000 -0.146 0.000 0.873 221 A HN 0.794 nan 8.150 nan 0.000 0.492 222 N N -1.910 116.593 118.700 -0.328 0.000 2.716 222 N HA -0.233 4.508 4.740 0.001 0.000 0.250 222 N C 0.489 175.826 175.510 -0.289 0.000 1.033 222 N CA 0.536 53.332 53.050 -0.424 0.000 0.727 222 N CB -0.721 37.237 38.487 -0.882 0.000 0.950 222 N HN 0.620 nan 8.380 nan 0.000 0.541 223 A N -0.896 121.830 122.820 -0.157 0.000 2.503 223 A HA 0.370 4.691 4.320 0.001 0.000 0.263 223 A C 0.481 178.044 177.584 -0.034 0.000 1.258 223 A CA -0.121 51.898 52.037 -0.029 0.000 0.936 223 A CB 0.743 19.767 19.000 0.040 0.000 1.070 223 A HN 0.111 nan 8.150 nan 0.000 0.522 224 V N 1.281 121.049 119.914 -0.244 0.000 2.546 224 V HA 0.302 4.423 4.120 0.001 0.000 0.284 224 V C 0.006 176.007 176.094 -0.154 0.000 1.050 224 V CA -0.129 61.905 62.300 -0.444 0.000 0.981 224 V CB 1.188 32.623 31.823 -0.646 0.000 0.990 224 V HN 0.409 nan 8.190 nan 0.000 0.474 225 K N 5.206 125.582 120.400 -0.041 0.000 2.426 225 K HA 0.438 4.759 4.320 0.001 0.000 0.251 225 K C -2.084 174.530 176.600 0.023 0.000 0.941 225 K CA -1.733 54.560 56.287 0.011 0.000 0.808 225 K CB 2.379 34.916 32.500 0.061 0.000 1.265 225 K HN 0.216 nan 8.250 nan 0.000 0.432 226 P HA -0.140 nan 4.420 nan 0.000 0.218 226 P C 0.217 177.544 177.300 0.045 0.000 1.149 226 P CA 1.330 64.440 63.100 0.017 0.000 0.817 226 P CB 0.329 32.034 31.700 0.009 0.000 0.785 227 E N -0.717 119.521 120.200 0.063 0.000 2.482 227 E HA 0.025 4.376 4.350 0.001 0.000 0.196 227 E C 1.412 178.096 176.600 0.141 0.000 1.047 227 E CA 0.483 56.937 56.400 0.090 0.000 0.869 227 E CB -0.616 29.137 29.700 0.089 0.000 0.836 227 E HN 0.306 nan 8.360 nan 0.000 0.520 228 L N 0.271 121.561 121.223 0.112 0.000 2.769 228 L HA 0.264 4.605 4.340 0.001 0.000 0.240 228 L C -0.131 176.781 176.870 0.069 0.000 1.163 228 L CA -0.197 54.687 54.840 0.072 0.000 0.962 228 L CB 0.131 42.294 42.059 0.173 0.000 1.258 228 L HN 0.029 nan 8.230 nan 0.000 0.513 229 L N 1.531 122.799 121.223 0.074 0.000 2.275 229 L HA 0.413 4.754 4.340 0.001 0.000 0.288 229 L C -0.345 176.531 176.870 0.009 0.000 1.046 229 L CA -0.293 54.576 54.840 0.049 0.000 0.805 229 L CB 1.463 43.552 42.059 0.049 0.000 1.193 229 L HN 0.057 nan 8.230 nan 0.000 0.426 230 L N 2.580 123.770 121.223 -0.055 0.000 2.343 230 L HA 0.457 4.798 4.340 0.001 0.000 0.275 230 L C 0.413 177.306 176.870 0.038 0.000 1.056 230 L CA -0.387 54.426 54.840 -0.044 0.000 0.804 230 L CB 1.930 43.897 42.059 -0.153 0.000 1.203 230 L HN 0.674 nan 8.230 nan 0.000 0.440 231 S N 2.264 117.991 115.700 0.046 0.000 2.565 231 S HA 0.708 5.179 4.470 0.001 0.000 0.290 231 S C -0.745 173.924 174.600 0.115 0.000 1.150 231 S CA -0.812 57.434 58.200 0.077 0.000 1.058 231 S CB 1.835 65.061 63.200 0.043 0.000 1.032 231 S HN 0.310 nan 8.310 nan 0.000 0.510 232 L N 2.346 123.661 121.223 0.154 0.000 2.322 232 L HA 0.565 4.906 4.340 0.001 0.000 0.281 232 L C -0.848 176.144 176.870 0.203 0.000 1.014 232 L CA -0.146 54.821 54.840 0.212 0.000 0.815 232 L CB 1.599 43.781 42.059 0.204 0.000 1.247 232 L HN 0.717 nan 8.230 nan 0.000 0.421 233 D N 2.752 123.264 120.400 0.187 0.000 2.217 233 D HA 0.255 4.896 4.640 0.001 0.000 0.243 233 D C -0.297 176.050 176.300 0.079 0.000 1.054 233 D CA -0.346 53.720 54.000 0.110 0.000 0.838 233 D CB 1.747 42.567 40.800 0.034 0.000 1.162 233 D HN 0.248 nan 8.370 nan 0.000 0.472 234 K N 2.871 123.258 120.400 -0.021 0.000 2.276 234 K HA 0.282 4.603 4.320 0.001 0.000 0.285 234 K C -0.716 175.681 176.600 -0.338 0.000 1.062 234 K CA -0.471 55.609 56.287 -0.345 0.000 0.918 234 K CB 0.500 32.806 32.500 -0.323 0.000 1.055 234 K HN 0.288 nan 8.250 nan 0.000 0.477 235 I N 3.992 124.253 120.570 -0.515 0.000 2.328 235 I HA 0.202 4.373 4.170 0.001 0.000 0.287 235 I C -0.110 175.760 176.117 -0.413 0.000 1.012 235 I CA -0.701 60.314 61.300 -0.475 0.000 1.195 235 I CB 1.054 38.616 38.000 -0.731 0.000 1.350 235 I HN 0.699 nan 8.210 nan 0.000 0.464 236 E N 4.843 124.904 120.200 -0.232 0.000 2.283 236 E HA 0.778 5.128 4.350 0.001 0.000 0.278 236 E C -0.578 175.973 176.600 -0.083 0.000 1.027 236 E CA -0.195 56.114 56.400 -0.151 0.000 0.843 236 E CB 1.403 31.038 29.700 -0.109 0.000 1.062 236 E HN 0.784 nan 8.360 nan 0.000 0.401 241 P HA 0.412 nan 4.420 nan 0.000 0.281 241 P C -0.903 176.329 177.300 -0.113 0.000 1.249 241 P CA -0.187 62.821 63.100 -0.155 0.000 0.810 241 P CB 1.357 32.910 31.700 -0.245 0.000 1.008 242 H N -0.742 118.165 119.070 -0.272 0.000 2.931 242 H HA 0.543 5.100 4.556 0.001 0.000 0.331 242 H C -1.471 173.599 175.328 -0.430 0.000 1.273 242 H CA -0.876 55.032 56.048 -0.233 0.000 1.171 242 H CB 0.583 30.332 29.762 -0.021 0.000 1.898 242 H HN 0.190 nan 8.280 nan 0.000 0.562 243 F N -0.019 120.027 119.950 0.160 0.000 2.492 243 F HA 0.399 4.927 4.527 0.001 0.000 0.327 243 F C 0.398 176.313 175.800 0.191 0.000 1.079 243 F CA -0.686 57.369 58.000 0.092 0.000 0.967 243 F CB 2.290 41.340 39.000 0.084 0.000 1.169 243 F HN 0.655 nan 8.300 nan 0.000 0.472 244 E N 0.776 121.148 120.200 0.287 0.000 2.317 244 E HA 0.622 4.973 4.350 0.001 0.000 0.270 244 E C -1.539 175.161 176.600 0.167 0.000 0.885 244 E CA -0.501 56.035 56.400 0.226 0.000 0.760 244 E CB 2.428 32.212 29.700 0.139 0.000 1.227 244 E HN 0.656 nan 8.360 nan 0.000 0.434 245 T N 0.997 115.606 114.554 0.091 0.000 2.816 245 T HA 0.590 4.941 4.350 0.001 0.000 0.299 245 T C -1.635 172.897 174.700 -0.279 0.000 1.230 245 T CA -0.293 61.785 62.100 -0.036 0.000 1.007 245 T CB 1.457 70.348 68.868 0.039 0.000 1.289 245 T HN 0.576 nan 8.240 nan 0.000 0.508 246 S N 1.565 117.065 115.700 -0.334 0.000 2.564 246 S HA 0.813 5.284 4.470 0.001 0.000 0.274 246 S C -1.817 172.542 174.600 -0.403 0.000 1.124 246 S CA -0.727 57.205 58.200 -0.448 0.000 0.869 246 S CB 1.890 64.933 63.200 -0.262 0.000 1.105 246 S HN 0.835 nan 8.310 nan 0.000 0.472 247 Y N 0.633 120.554 120.300 -0.632 0.000 2.482 247 Y HA 0.569 5.120 4.550 0.001 0.000 0.334 247 Y C -1.221 174.365 175.900 -0.523 0.000 1.091 247 Y CA -0.584 57.176 58.100 -0.567 0.000 1.027 247 Y CB 1.712 39.792 38.460 -0.633 0.000 1.306 247 Y HN 0.963 nan 8.280 nan 0.000 0.446 248 K N 6.220 125.977 120.400 -1.072 0.000 2.339 248 K HA 0.479 4.800 4.320 0.001 0.000 0.264 248 K C -1.766 174.332 176.600 -0.836 0.000 0.986 248 K CA -0.412 55.453 56.287 -0.704 0.000 0.866 248 K CB 0.527 32.762 32.500 -0.442 0.000 1.103 248 K HN 0.511 nan 8.250 nan 0.000 0.441 249 F N 1.413 121.250 119.950 -0.188 0.000 2.379 249 F HA 0.322 4.849 4.527 0.001 0.000 0.332 249 F C 0.681 176.446 175.800 -0.058 0.000 1.096 249 F CA -0.426 57.555 58.000 -0.033 0.000 1.105 249 F CB 1.769 40.801 39.000 0.053 0.000 1.189 249 F HN 0.281 nan 8.300 nan 0.000 0.515 250 T N 3.646 118.299 114.554 0.165 0.000 2.841 250 T HA 0.626 4.977 4.350 0.001 0.000 0.283 250 T C -0.613 174.144 174.700 0.095 0.000 1.000 250 T CA -0.661 61.490 62.100 0.085 0.000 0.977 250 T CB 1.110 70.003 68.868 0.042 0.000 0.979 250 T HN 0.316 nan 8.240 nan 0.000 0.446 251 L N 2.004 123.262 121.223 0.057 0.000 2.334 251 L HA 0.768 5.109 4.340 0.001 0.000 0.276 251 L C 0.770 177.755 176.870 0.191 0.000 1.014 251 L CA -1.026 53.870 54.840 0.093 0.000 0.815 251 L CB 1.726 43.790 42.059 0.007 0.000 1.268 251 L HN 0.745 nan 8.230 nan 0.000 0.428 252 G N 1.428 110.358 108.800 0.217 0.000 2.389 252 G HA2 0.397 4.358 3.960 0.001 0.000 0.328 252 G HA3 0.397 4.358 3.960 0.001 0.000 0.328 252 G C -0.699 174.337 174.900 0.227 0.000 1.133 252 G CA -0.581 44.643 45.100 0.206 0.000 0.891 252 G HN 0.473 nan 8.290 nan 0.000 0.485 253 K N 0.177 120.627 120.400 0.085 0.000 2.319 253 K HA 0.442 4.763 4.320 0.001 0.000 0.265 253 K C 0.128 176.648 176.600 -0.133 0.000 1.000 253 K CA 0.141 56.304 56.287 -0.206 0.000 0.943 253 K CB 1.002 33.357 32.500 -0.242 0.000 0.950 253 K HN 0.371 nan 8.250 nan 0.000 0.485 254 V N 0.000 119.789 119.914 -0.209 0.000 2.409 254 V HA 0.000 4.121 4.120 0.001 0.000 0.244 254 V CA 0.000 62.225 62.300 -0.125 0.000 1.235 254 V CB 0.000 31.773 31.823 -0.084 0.000 1.184 254 V HN 0.000 nan 8.190 nan 0.000 0.556